WebMO Job Summary

395: C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 30Si, Opt + Ultrafine Anharmonic Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method B3LYP
Stoichiometry C6H13FSi
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -626.034399962 Hartree
ZPE 0.179990 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.844527 Hartree
Enthalpy -625.843583 Hartree
Free Energy -625.889699 Hartree
Cv 36.831 cal/mol-K
Entropy 97.060 cal/mol-K
Dipole Moment 1.9159 Debye
Server batch (119445)
CPU time 645440.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -626.034463319  
1 -626.034463334  
2 -626.034463354  
3 -626.034463361  
4 -626.034463362  
5 -626.034463366  
6 -626.034463369  
7 -626.034463370  
8 -626.034463370  
9 -626.034463371  
10 -626.034463371  
11 -626.034463371  
12 -626.034463371  
13 -626.034463371  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.09737 0.06996073263
b 1.34415 0.04483601786
c 1.11748 0.03727512051

Partial Charges

Atom Symbol Charge
1 C -0.638380  
2 Si 1.632501  
3 C -0.721931  
4 C -0.137623  
5 C -0.217516  
6 H 0.100856  
7 H 0.113414  
8 H 0.104799  
9 H 0.100756  
10 H 0.133020  
11 H 0.113592  
12 F -0.507593  
13 C -0.527763  
14 C -0.397633  
15 H 0.117113  
16 H 0.122042  
17 H 0.120262  
18 H 0.125900  
19 H 0.128154  
20 H 0.119638  
21 H 0.116391  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 60.2213 0.2699
2 A 69.3925 0.1709
3 A 143.4545 0.9075
4 A 147.9766 1.1515
5 A 207.8965 2.4304
6 A 251.3622 5.7830
7 A 263.5857 3.4033
8 A 282.1660 6.7022
9 A 328.0374 0.5308
10 A 398.8811 11.4011
11 A 497.5822 2.8412
12 A 593.9318 4.3717
13 A 644.8172 9.4847
14 A 704.2814 55.2165
15 A 706.4094 25.8669
16 A 735.6380 42.9648
17 A 781.9297 76.5182
18 A 839.2084 112.8002
19 A 850.4030 3.4458
20 A 863.3050 15.3985
21 A 930.5093 1.6834
22 A 953.1860 2.1569
23 A 979.0454 1.9266
24 A 980.5166 9.0755
25 A 1021.1283 6.7342
26 A 1023.9597 13.4574
27 A 1051.8428 20.3994
28 A 1104.8042 43.4849
29 A 1182.1728 3.6267
30 A 1225.6058 0.4747
31 A 1263.0522 1.4189
32 A 1275.5517 3.4309
33 A 1283.5139 6.7048
34 A 1287.9526 2.4131
35 A 1345.3009 1.4624
36 A 1351.0262 0.8393
37 A 1417.8817 1.0960
38 A 1450.2798 7.7457
39 A 1453.8349 8.5025
40 A 1456.9351 6.9758
41 A 1496.9186 4.3323
42 A 1503.0549 7.7838
43 A 1506.5575 0.9360
44 A 1510.4742 9.1524
45 A 3007.6573 17.4514
46 A 3012.2747 11.4844
47 A 3014.2264 28.8638
48 A 3019.4096 15.2248
49 A 3022.2592 40.4194
50 A 3027.6140 14.0081
51 A 3043.0791 3.7153
52 A 3053.1702 47.2304
53 A 3058.3537 47.8852
54 A 3076.4678 36.1825
55 A 3080.4840 23.0323
56 A 3082.3884 31.8356
57 A 3083.4190 18.7002
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Anharmonic Vibrational Modes

Mode Frequency (cm-1) IR Intensity Raman Intensity
1 2949.614 30.41524202
2 2923.243 17.11967773
3 2974.167 20.54790904
4 2946.294 26.67388945
5 2913.125 62.74126059
6 2920.207 40.72053536
7 2895.476 3.87875058
8 2900.317 14.46898510
9 2870.616 2.88249641
10 2906.228 13.11963115
11 2834.318 6.56676558
12 2908.316 11.39153752
13 2850.470 19.25097750
14 1471.401 2.69046145
15 1481.562 0.33995725
16 1464.800 2.78029310
17 1453.792 2.21256845
18 1428.034 21.15341307
19 1412.018 13.86204902
20 1422.325 4.47161451
21 1389.596 0.74221476
22 1319.977 0.79495505
23 1317.143 1.22054721
24 1263.451 4.62762368
25 1253.028 2.57081324
26 1247.478 2.20828157
27 1236.898 0.79921834
28 1200.687 0.36946338
29 1154.104 2.69842143
30 1086.597 14.29925629
31 1035.638 10.98100342
32 996.589 13.95646838
33 1003.662 7.54241286
34 964.074 5.10922985
35 959.367 4.28439577
36 938.167 1.62127031
37 918.480 0.74228436
38 845.707 15.77344527
39 832.768 4.42924868
40 823.952 91.86384861
41 769.598 70.00104585
42 724.105 63.24244385
43 694.449 14.83025653
44 688.006 44.98514998
45 634.754 8.43978984
46 586.202 3.27714023
47 495.789 2.99200242
48 396.661 2.87296115
49 324.627 0.36973993
50 288.701 9.42840744
51 244.305 7.68926589
52 235.742 0.49252969
53 200.789 1.36223329
54 158.421 4.92425920
55 115.206 1.56839149
56 41.699 0.52289656
57 18.719 0.07943857
58 5812.808 0.67789367
59 5801.897 0.24042253
60 5868.800 0.09091008
61 5831.019 0.26262469
62 5843.200 0.00351419
63 5788.529 0.42574933
64 5783.747 0.09949336
65 5705.861 0.36633723
66 5738.076 0.12589055
67 5755.460 0.13672446
68 5717.361 0.29234340
69 5656.582 0.53388861
70 5663.977 0.13368707
71 2961.371 15.72509291
72 2936.313 9.31069065
73 2953.187 6.22660007
74 2927.690 12.05424016
75 2819.577 12.03485124
76 2799.938 1.73038864
77 2827.063 1.48587974
78 2750.942 1.20514217
79 2635.009 0.06566395
80 2621.829 0.29121293
81 2523.786 0.01260316
82 2502.139 0.03402793
83 2485.242 0.01123515
84 2469.574 0.02305308
85 2399.009 0.06494241
86 2304.861 0.00486479
87 2170.956 0.04637049
88 2070.610 0.03125105
89 1987.580 0.00977834
90 1989.585 0.02225129
91 1926.648 0.06485236
92 1928.101 0.03986039
93 1873.439 0.00065425
94 1838.107 0.00560400
95 1689.602 0.03097926
96 1663.271 0.00242362
97 1645.556 0.15437348
98 1536.120 0.19714234
99 1443.764 0.40763034
100 1387.823 0.07622001
101 1376.658 0.04834328
102 1270.536 4.06537402
103 1171.611 0.60626285
104 992.029 0.15795218
105 792.759 0.02883475
106 643.648 0.16766957
107 546.516 0.05705377
108 503.723 0.00722816
109 480.687 0.00401169
110 378.341 0.01321400
111 305.289 0.05862148
112 242.192 0.00277234
113 74.094 0.00059525
114 48.789 0.00046839
115 6165.807 0.01823577
116 6163.903 0.09603878
117 6162.872 0.20847229
118 6159.887 0.01384615
119 6158.856 0.01544690
120 6156.952 0.21202130
121 6141.773 0.03656175
122 6140.742 0.04503478
123 6138.838 0.01978841
124 6134.821 0.00067305
125 6136.589 0.00466451
126 6135.559 0.00619589
127 6133.654 0.00412864
128 6129.638 0.00010256
129 6111.524 0.29633591
130 6126.498 0.00930737
131 6125.468 0.05211000
132 6123.563 0.15976483
133 6119.547 0.04265731
134 6101.433 0.00012903
135 6096.249 0.00058780
136 6111.033 0.00199450
137 6110.002 0.16156287
138 6108.098 0.05701729
139 6104.082 0.00573021
140 6085.968 0.09039509
141 6080.784 0.08323249
142 6070.693 0.00034561
143 6105.678 0.00988783
144 6104.648 0.00261877
145 6102.743 0.03007176
146 6098.727 0.13833009
147 6080.613 0.01979744
148 6075.429 0.01203326
149 6065.338 0.06918687
150 6049.873 0.00111130
151 6102.829 0.12613206
152 6101.798 0.00159275
153 6099.894 0.02203334
154 6095.877 0.00634888
155 6077.763 0.10318112
156 6072.580 0.07261293
157 6062.489 0.00727630
158 6047.024 0.00111677
159 6041.669 0.03591829
160 6097.645 0.03523203
161 6096.615 0.00977438
162 6094.710 0.01092337
163 6090.694 0.00005341
164 6072.580 0.12403751
165 6067.397 0.30405781
166 6057.305 0.00096562
167 6041.840 0.02595020
168 6036.486 0.00579703
169 6033.636 0.10939344
170 6095.694 0.00252725
171 6094.663 0.00425504
172 6092.759 0.02070470
173 6088.742 0.04358055
174 6070.628 0.00027989
175 6065.445 0.00061691
176 6055.354 0.48188466
177 6039.889 0.00071779
178 6034.534 0.05032472
179 6031.684 0.00290858
180 6026.501 0.00151737
181 6091.076 0.01205910
182 6090.046 0.03277130
183 6088.141 0.00182994
184 6084.125 0.00130794
185 6066.011 0.27841361
186 6060.828 0.08263215
187 6050.736 0.00004098
188 6035.271 0.00317422
189 6029.916 0.00010499
190 6027.067 0.01263484
191 6021.884 0.17380651
192 6019.932 0.00100588
193 4593.893 0.00736173
194 4592.863 0.03855853
195 4590.958 0.09514739
196 4586.942 0.12326955
197 4568.828 0.00192224
198 4563.644 0.00152188
199 4553.553 0.04555445
200 4538.088 0.00279044
201 4532.733 0.12752368
202 4529.884 0.01302326
203 4524.701 0.00044703
204 4522.749 0.01215947
205 4518.132 0.00101583
206 4589.977 0.01304965
207 4588.946 0.01541089
208 4587.042 0.01932289
209 4583.025 0.10219944
210 4564.911 0.10923652
211 4559.728 0.13718750
212 4549.637 0.00893380
213 4534.172 0.02289551
214 4528.817 0.08360530
215 4525.967 0.00770922
216 4520.784 0.09787099
217 4518.832 0.00102116
218 4514.215 0.02969280
219 3017.032 8.09583558
220 4586.474 0.01413170
221 4585.443 0.01968355
222 4583.539 0.05107268
223 4579.523 0.21422690
224 4561.409 0.04709590
225 4556.225 0.06061942
226 4546.134 0.02539222
227 4530.669 0.00166956
228 4525.314 0.10916656
229 4522.465 0.07554106
230 4517.281 0.06937091
231 4515.330 0.00484861
232 4510.712 0.00216436
233 3013.529 5.95029472
234 3009.612 27.72679202
235 4580.338 0.00153829
236 4579.307 0.00121618
237 4577.403 0.01193670
238 4573.386 0.01606890
239 4555.272 0.11863087
240 4550.089 0.20074487
241 4539.998 0.00249300
242 4524.533 0.04147900
243 4519.178 0.02109519
244 4516.328 0.04846960
245 4511.145 0.24258927
246 4509.193 0.00107583
247 4504.576 0.34505487
248 3007.393 4.39903213
249 3003.476 21.38139302
250 2999.974 13.13862653
251 4540.354 0.01225784
252 4539.324 0.00357420
253 4537.419 0.00257629
254 4533.403 0.00040481
255 4515.289 0.00083357
256 4510.105 0.00074103
257 4500.014 0.30014024
258 4484.549 0.00124811
259 4479.194 0.00840460
260 4476.345 0.00588796
261 4471.162 0.00201855
262 4469.210 0.17360944
263 4464.592 0.00013832
264 2967.409 0.00304532
265 2963.493 0.03329970
266 2959.990 0.16714841
267 2953.854 0.03610262
268 4537.254 0.00147780
269 4536.223 0.18008284
270 4534.319 0.04478567
271 4530.303 0.00940500
272 4512.189 0.02473843
273 4507.005 0.01427271
274 4496.914 0.00581290
275 4481.449 0.24220797
276 4476.094 0.01088223
277 4473.245 0.00289802
278 4468.061 0.03471906
279 4466.110 0.00357529
280 4461.492 0.02717592
281 2964.309 0.12366680
282 2960.392 0.70544996
283 2956.890 0.28585133
284 2950.754 0.23075177
285 2910.770 0.08766294
286 4533.699 0.25551848
287 4532.668 0.00407046
288 4530.764 0.02964107
289 4526.748 0.00147846
290 4508.633 0.02271561
291 4503.450 0.01120909
292 4493.359 0.00765910
293 4477.894 0.00165632
294 4472.539 0.01292265
295 4469.689 0.14595673
296 4464.506 0.07200365
297 4462.554 0.00616325
298 4457.937 0.00302764
299 2960.754 0.01202826
300 2956.837 0.67707533
301 2953.335 0.09193279
302 2947.198 0.16342100
303 2907.215 0.22845763
304 2904.115 0.02180531
305 4501.301 0.01526638
306 4500.270 0.03932265
307 4498.366 0.14641671
308 4494.350 0.37783003
309 4476.235 0.00203686
310 4471.052 0.00020810
311 4460.961 0.14822291
312 4445.496 0.00095301
313 4440.141 0.24598858
314 4437.291 0.05264165
315 4432.108 0.00559894
316 4430.156 0.09682301
317 4425.539 0.00135627
318 2928.356 0.51819142
319 2924.439 0.18881762
320 2920.937 0.48163621
321 2914.800 0.02930024
322 2874.817 0.03514179
323 2871.717 0.02755565
324 2868.161 0.00965732
325 4434.445 0.00528604
326 4433.415 0.00610852
327 4431.510 0.00121533
328 4427.494 0.00100420
329 4409.380 0.02467126
330 4404.196 0.00150088
331 4394.105 0.00037069
332 4378.640 0.01212153
333 4373.285 0.00176597
334 4370.436 0.00134969
335 4365.253 0.08090466
336 4363.301 0.00080102
337 4358.683 0.02473514
338 2861.500 0.00098442
339 2857.584 0.09470678
340 2854.081 0.03844658
341 2847.945 0.14750652
342 2807.961 0.00228299
343 2804.861 0.01666070
344 2801.306 0.01957721
345 2768.908 0.00050780
346 4428.720 0.01513087
347 4427.689 0.01503875
348 4425.785 0.01179896
349 4421.769 0.00021106
350 4403.655 0.00554437
351 4398.471 0.01026412
352 4388.380 0.00606709
353 4372.915 0.03038554
354 4367.560 0.00229881
355 4364.711 0.03798191
356 4359.527 0.02530386
357 4357.576 0.00386099
358 4352.958 0.07976026
359 2855.775 0.00392348
360 2851.858 0.16987538
361 2848.356 0.05857738
362 2842.219 0.08430254
363 2802.236 0.00066831
364 2799.136 0.03204398
365 2795.581 0.02937938
366 2763.183 0.00021676
367 2696.327 0.37317161
368 4371.372 0.00879853
369 4370.341 0.00869223
370 4368.437 0.00820160
371 4364.420 0.00359271
372 4346.306 0.00192737
373 4341.123 0.01283561
374 4331.032 0.00338577
375 4315.567 0.01421755
376 4310.212 0.01412523
377 4307.362 0.01176993
378 4302.179 0.01043914
379 4300.227 0.00237533
380 4295.610 0.08251477
381 2798.427 0.00083720
382 2794.510 0.04672338
383 2791.007 0.01123699
384 2784.871 0.02315333
385 2744.888 0.01229301
386 2741.787 0.01120193
387 2738.232 0.02737486
388 2705.834 0.00222058
389 2638.979 0.05817816
390 2633.253 0.11064528
391 4366.933 0.00680252
392 4365.902 0.00320339
393 4363.998 0.00072160
394 4359.982 0.00400431
395 4341.868 0.00353835
396 4336.684 0.00123500
397 4326.593 0.00277822
398 4311.128 0.00404795
399 4305.773 0.00803130
400 4302.924 0.01001688
401 4297.740 0.01050831
402 4295.789 0.00132883
403 4291.171 0.00145828
404 2793.988 0.00281098
405 2790.071 0.14128092
406 2786.569 0.03564174
407 2780.433 0.02819152
408 2740.449 0.01429177
409 2737.349 0.04336874
410 2733.794 0.02910881
411 2701.396 0.00080572
412 2634.540 0.01860972
413 2628.815 0.12184689
414 2571.466 0.00590342
415 4358.971 0.01260818
416 4357.940 0.01896426
417 4356.036 0.03895630
418 4352.019 0.13172409
419 4333.905 0.00227470
420 4328.722 0.00884897
421 4318.631 0.01138800
422 4303.166 0.00981068
423 4297.811 0.16628654
424 4294.961 0.03046032
425 4289.778 0.00060936
426 4287.826 0.08834237
427 4283.209 0.00495711
428 2786.026 0.03130874
429 2782.109 0.00632781
430 2778.607 0.07738441
431 2772.470 0.00550329
432 2732.487 0.25712509
433 2729.387 0.00239928
434 2725.831 0.01168868
435 2693.433 0.05406566
436 2626.578 0.00461929
437 2620.853 0.00738163
438 2563.504 0.00564302
439 2559.066 0.00318799
440 4346.471 0.00941009
441 4345.441 0.05500835
442 4343.536 0.16787343
443 4339.520 0.07801316
444 4321.406 0.00121644
445 4316.222 0.00044296
446 4306.131 0.01485709
447 4290.666 0.00019788
448 4285.311 0.20450471
449 4282.462 0.02965377
450 4277.279 0.00136835
451 4275.327 0.00493171
452 4270.709 0.00053064
453 2773.526 0.26034219
454 2769.610 0.00517244
455 2766.107 0.01360356
456 2759.971 0.00070376
457 2719.987 0.02724516
458 2716.887 0.00141325
459 2713.332 0.00204257
460 2680.934 0.00497830
461 2614.078 0.00037951
462 2608.353 0.00318581
463 2551.005 0.00087920
464 2546.566 0.00110723
465 2538.604 0.00682038
466 4309.025 0.02379843
467 4307.994 0.02256852
468 4306.090 0.00580786
469 4302.074 0.00056166
470 4283.959 0.13551868
471 4278.776 0.08875695
472 4268.685 0.00206093
473 4253.220 0.01194080
474 4247.865 0.00237804
475 4245.015 0.04290972
476 4239.832 0.37493177
477 4237.880 0.00220435
478 4233.263 0.05869127
479 2736.080 0.00123630
480 2732.163 0.04052980
481 2728.661 0.01847711
482 2722.524 0.05202749
483 2682.541 0.00093412
484 2679.441 0.02658222
485 2675.886 0.02943413
486 2643.488 0.00023908
487 2576.632 0.00400345
488 2570.907 0.01027658
489 2513.558 0.00683931
490 2509.120 0.00618877
491 2501.157 0.00315730
492 2488.658 0.00018248
493 4265.592 0.00807169
494 4264.561 0.01293651
495 4262.657 0.00802063
496 4258.641 0.00015727
497 4240.527 0.07793020
498 4235.343 0.01381826
499 4225.252 0.00170580
500 4209.787 0.06343597
501 4204.432 0.01167100
502 4201.582 0.09255476
503 4196.399 0.06371376
504 4194.448 0.00278697
505 4189.830 0.02367901
506 2692.647 0.00123315
507 2688.730 0.02209540
508 2685.228 0.00781952
509 2679.091 0.00502795
510 2639.108 0.00648920
511 2636.008 0.08970412
512 2632.453 0.09862849
513 2600.055 0.00086945
514 2533.199 0.00156654
515 2527.474 0.00271109
516 2470.125 0.00439797
517 2465.687 0.03660589
518 2457.724 0.00057752
519 2445.225 0.00015635
520 2407.779 0.00790858
521 4188.223 0.03380182
522 4187.193 0.03912854
523 4185.288 0.01799787
524 4181.272 0.00116265
525 4163.158 0.01846110
526 4157.974 0.01680133
527 4147.883 0.00013089
528 4132.418 0.05102402
529 4127.063 0.00518305
530 4124.214 0.07006122
531 4119.031 0.03134426
532 4117.079 0.00078882
533 4112.461 0.00995246
534 2615.278 0.00065174
535 2611.362 0.00213806
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1179 1602.386 0.00055839
1180 1549.425 0.00004224
1181 1521.542 0.01978994
1182 1518.710 0.02098834
1183 1478.099 0.03507227
1184 1476.628 0.00113682
1185 1450.768 0.82249798
1186 1428.091 0.29740883
1187 1360.887 0.03047311
1188 1347.985 0.41057422
1189 1336.791 0.06142918
1190 1279.512 2.59525731
1191 1233.220 0.00577511
1192 1203.992 0.00660082
1193 1201.864 0.00864328
1194 1142.399 0.05424689
1195 1091.514 0.10772521
1196 3482.300 0.05562027
1197 3481.270 0.01864347
1198 3479.365 0.01253588
1199 3475.349 0.00998760
1200 3457.235 0.02706135
1201 3452.051 0.01502490
1202 3441.960 0.00398729
1203 3426.495 0.01881205
1204 3421.140 0.01026249
1205 3418.291 0.00875527
1206 3413.108 0.00292100
1207 3411.156 0.01999685
1208 3406.538 0.00510334
1209 1909.355 0.00023754
1210 1905.439 0.00265226
1211 1901.936 0.00440351
1212 1895.800 0.00378069
1213 1855.816 0.00759405
1214 1852.716 0.01233972
1215 1849.161 0.00788565
1216 1816.763 0.00037209
1217 1749.907 0.00506905
1218 1744.182 0.01170405
1219 1686.834 0.01114362
1220 1682.395 0.02113938
1221 1674.433 0.16217888
1222 1661.933 0.00212825
1223 1624.487 0.01141703
1224 1581.054 0.02910962
1225 1503.685 4.44330781
1226 1450.724 0.33014727
1227 1422.841 0.00122618
1228 1420.009 0.11479329
1229 1379.398 0.01304888
1230 1377.927 0.03415768
1231 1352.067 0.00306955
1232 1329.390 0.00079201
1233 1262.186 0.00376655
1234 1249.284 0.00391154
1235 1238.090 0.01979644
1236 1180.811 0.24438985
1237 1134.519 0.74356638
1238 1105.291 1.60056507
1239 1103.163 15.39166296
1240 1043.698 0.09375959
1241 992.813 0.16008394
1242 896.463 0.10276801
1243 3411.456 0.02250103
1244 3410.426 0.02854259
1245 3408.521 0.04725133
1246 3404.505 0.08569744
1247 3386.391 0.00116855
1248 3381.208 0.00253045
1249 3371.117 0.00306875
1250 3355.651 0.01011384
1251 3350.297 0.01321696
1252 3347.447 0.01522544
1253 3342.264 0.00192714
1254 3340.312 0.01300297
1255 3335.695 0.00165884
1256 1838.512 0.00353936
1257 1834.595 0.00057210
1258 1831.092 0.00910298
1259 1824.956 0.00148257
1260 1784.973 0.00489568
1261 1781.872 0.02616234
1262 1778.317 0.01652664
1263 1745.919 0.02354857
1264 1679.064 0.00439806
1265 1673.338 0.00088453
1266 1615.990 0.00467322
1267 1611.551 0.00401840
1268 1603.589 0.00581550
1269 1591.090 0.01643326
1270 1553.643 0.00136648
1271 1510.210 8.16327937
1272 1432.842 0.04267557
1273 1379.880 0.00498708
1274 1351.997 0.05103746
1275 1349.166 0.19380537
1276 1308.554 0.08336079
1277 1307.083 0.17894132
1278 1281.223 0.54252382
1279 1258.547 0.11944418
1280 1191.342 0.00090450
1281 1178.440 0.30384528
1282 1167.246 0.00503359
1283 1109.967 0.92753377
1284 1063.675 0.02057359
1285 1034.447 0.12905764
1286 1032.319 0.15711308
1287 972.855 0.38009575
1288 921.969 0.18837696
1289 825.620 0.07166394
1290 726.919 0.57447738
1291 3365.585 0.06107493
1292 3364.554 0.02662681
1293 3362.650 0.00580916
1294 3358.634 0.01243359
1295 3340.520 0.04333338
1296 3335.336 0.03007597
1297 3325.245 0.07452605
1298 3309.780 0.01659655
1299 3304.425 0.00125566
1300 3301.576 0.02362742
1301 3296.392 0.02722106
1302 3294.441 0.00297242
1303 3289.823 0.02134361
1304 1792.640 0.00502335
1305 1788.723 0.00276223
1306 1785.221 0.00618568
1307 1779.085 0.00518429
1308 1739.101 0.01829826
1309 1736.001 0.01444181
1310 1732.446 0.03544413
1311 1700.048 0.00023825
1312 1633.192 0.00515482
1313 1627.467 0.01431853
1314 1570.119 0.00612837
1315 1565.680 0.00546125
1316 1557.718 0.00350588
1317 1545.218 0.00077161
1318 1507.772 0.64205443
1319 1464.339 0.13853296
1320 1386.970 0.03628071
1321 1334.009 0.06362992
1322 1306.126 0.00147089
1323 1303.294 0.01400269
1324 1262.683 0.23098613
1325 1261.211 0.46657726
1326 1235.352 0.04781175
1327 1212.675 0.00780051
1328 1145.471 0.02425395
1329 1132.569 0.02198066
1330 1121.374 0.02557060
1331 1064.096 0.01680378
1332 1017.804 0.47281115
1333 988.575 0.14648383
1334 986.447 0.26632831
1335 926.983 0.27139317
1336 876.098 0.10954398
1337 779.748 0.06993779
1338 681.047 0.59789068
1339 610.203 0.07192248
1340 3347.005 0.04182431
1341 3345.974 0.00745883
1342 3344.070 0.01909588
1343 3340.053 0.04607692
1344 3321.939 0.07691089
1345 3316.756 0.04025668
1346 3306.665 0.08423785
1347 3291.200 0.01355495
1348 3285.845 0.00882711
1349 3282.995 0.03459992
1350 3277.812 0.04357119
1351 3275.860 0.00790268
1352 3271.243 0.04285719
1353 1774.060 0.00927879
1354 1770.143 0.00486733
1355 1766.641 0.00648008
1356 1760.504 0.01159141
1357 1720.521 0.02063383
1358 1717.421 0.00282708
1359 1713.865 0.03872668
1360 1681.467 0.00051925
1361 1614.612 0.00693858
1362 1608.887 0.01354228
1363 1551.538 0.00634316
1364 1547.100 0.00424250
1365 1539.137 0.02715052
1366 1526.638 0.00341781
1367 1489.192 0.02231874
1368 1445.759 1.56012545
1369 1368.390 0.03892445
1370 1315.429 0.02189057
1371 1287.545 0.02530376
1372 1284.714 0.37182039
1373 1244.102 0.02891959
1374 1242.631 0.02804951
1375 1216.772 0.08815419
1376 1194.095 0.03112100
1377 1126.891 0.03592523
1378 1113.989 0.04161253
1379 1102.794 0.01086469
1380 1045.515 0.19359402
1381 999.224 0.03482452
1382 969.995 0.21204948
1383 967.867 0.12586906
1384 908.403 0.01921228
1385 857.518 0.82651129
1386 761.168 0.21857148
1387 662.467 0.10319623
1388 591.623 0.47957900
1389 545.752 0.01748470
1390 3334.781 0.01841883
1391 3333.751 0.06760520
1392 3331.846 0.03739328
1393 3327.830 0.03653446
1394 3309.716 0.02835300
1395 3304.532 0.02600431
1396 3294.441 0.02714587
1397 3278.976 0.02516893
1398 3273.621 0.00079425
1399 3270.772 0.01464502
1400 3265.589 0.00538225
1401 3263.637 0.00553906
1402 3259.020 0.02676516
1403 1761.836 0.00518712
1404 1757.920 0.00433736
1405 1754.417 0.00287065
1406 1748.281 0.00433836
1407 1708.297 0.00830474
1408 1705.197 0.04787741
1409 1701.642 0.00642421
1410 1669.244 0.00359943
1411 1602.388 0.00631180
1412 1596.663 0.00083158
1413 1539.315 0.00536932
1414 1534.876 0.00858276
1415 1526.914 0.04859744
1416 1514.414 0.26753399
1417 1476.968 0.00194858
1418 1433.535 0.06553517
1419 1356.166 0.03774585
1420 1303.205 0.04243744
1421 1275.322 0.08823575
1422 1272.490 0.31087335
1423 1231.879 0.01677490
1424 1230.408 0.01434920
1425 1204.548 0.05040773
1426 1181.871 0.35502472
1427 1114.667 0.12029041
1428 1101.765 1.61107578
1429 1090.571 0.02681248
1430 1033.292 0.71815247
1431 987.000 0.58447651
1432 957.772 0.06813589
1433 955.644 0.21771310
1434 896.179 0.05439411
1435 845.294 0.15884508
1436 748.944 0.40556110
1437 650.243 0.53325510
1438 579.400 0.16106798
1439 533.528 0.00043523
1440 514.948 0.01977629
1441 3291.315 0.03347331
1442 3290.285 0.09125544
1443 3288.381 0.17219103
1444 3284.364 0.25185083
1445 3266.250 0.05282948
1446 3261.067 0.01736003
1447 3250.976 0.01079134
1448 3235.511 0.00656913
1449 3230.156 0.00781161
1450 3227.306 0.01822585
1451 3222.123 0.00992435
1452 3220.171 0.01557000
1453 3215.554 0.02044955
1454 1718.371 0.05019486
1455 1714.454 0.01491202
1456 1710.951 0.02799526
1457 1704.815 0.00342227
1458 1664.832 0.00088065
1459 1661.731 0.00043859
1460 1658.176 0.00263578
1461 1625.778 0.00029167
1462 1558.923 0.00051329
1463 1553.197 0.00010992
1464 1495.849 1.45717836
1465 1491.410 0.01347939
1466 1483.448 0.18782677
1467 1470.949 0.15080909
1468 1433.502 0.00762702
1469 1390.069 0.01409514
1470 1312.701 0.00287368
1471 1259.739 0.07817780
1472 1231.856 0.00952866
1473 1229.025 0.00963737
1474 1188.413 0.02130033
1475 1186.942 0.00556543
1476 1161.083 0.00387895
1477 1138.406 0.00987280
1478 1071.201 0.06742206
1479 1058.299 0.08632147
1480 1047.105 0.07425270
1481 989.826 0.00905563
1482 943.534 0.01004980
1483 914.306 0.03403123
1484 912.178 0.03126631
1485 852.714 1.87504259
1486 801.828 0.03508672
1487 705.479 14.43730800
1488 606.778 0.00145734
1489 535.934 0.00091754
1490 490.062 0.01900284
1491 471.482 0.00567636
1492 459.259 0.00718095
1493 3231.396 0.05507211
1494 3230.365 0.03916536
1495 3228.461 0.19897032
1496 3224.444 0.15989206
1497 3206.330 0.02168016
1498 3201.147 0.00825442
1499 3191.056 0.04621930
1500 3175.591 0.00682895
1501 3170.236 0.02154703
1502 3167.386 0.02584866
1503 3162.203 0.02018873
1504 3160.251 0.02466310
1505 3155.634 0.00602751
1506 1658.451 0.03797144
1507 1654.534 0.01472506
1508 1651.032 0.01674446
1509 1644.895 0.00745221
1510 1604.912 0.01555952
1511 1601.812 0.00390384
1512 1598.256 0.01090489
1513 1565.858 0.02806959
1514 1499.003 0.24006622
1515 1493.278 0.18727068
1516 1435.929 0.00099340
1517 1431.491 0.01064657
1518 1423.528 0.05062678
1519 1411.029 0.01709039
1520 1373.582 0.01124354
1521 1330.149 0.01031628
1522 1252.781 0.01163854
1523 1199.819 0.00504436
1524 1171.936 0.00943363
1525 1169.105 0.00458515
1526 1128.493 0.02800813
1527 1127.022 0.02692083
1528 1101.163 11.16619565
1529 1078.486 0.02382819
1530 1011.282 0.12757911
1531 998.380 0.03890542
1532 987.185 0.00796106
1533 929.906 0.24208016
1534 883.615 0.47701980
1535 854.386 1.17940163
1536 852.258 0.31207837
1537 792.794 0.48069271
1538 741.908 0.40274511
1539 645.559 0.00587483
1540 546.858 0.03867589
1541 476.014 0.02337730
1542 430.143 0.02552687
1543 411.562 0.00023662
1544 399.339 0.01163147
1545 355.873 0.00289757
1546 3226.873 0.00761106
1547 3225.843 0.06803233
1548 3223.938 0.22208306
1549 3219.922 0.15583000
1550 3201.808 0.04215755
1551 3196.625 0.01514501
1552 3186.534 0.05088950
1553 3171.068 0.00587219
1554 3165.714 0.02983663
1555 3162.864 0.01707456
1556 3157.681 0.01444566
1557 3155.729 0.02672375
1558 3151.112 0.00064210
1559 1653.929 0.03202453
1560 1650.012 0.00848559
1561 1646.509 0.01653469
1562 1640.373 0.00421724
1563 1600.390 0.01836837
1564 1597.289 0.01575537
1565 1593.734 0.00124993
1566 1561.336 0.01803906
1567 1494.481 0.02745803
1568 1488.755 0.06037004
1569 1431.407 0.01043975
1570 1426.968 0.04399319
1571 1419.006 0.26200157
1572 1406.507 0.01490013
1573 1369.060 0.00428470
1574 1325.627 0.00149616
1575 1248.259 0.03567151
1576 1195.297 0.00199177
1577 1167.414 0.00027666
1578 1164.583 0.00609910
1579 1123.971 0.00468695
1580 1122.500 0.05158085
1581 1096.641 0.74598523
1582 1073.964 0.02360602
1583 1006.759 0.00820863
1584 993.857 0.05111588
1585 982.663 0.88322328
1586 925.384 0.06097842
1587 879.092 0.27627883
1588 849.864 3.97197432
1589 847.736 0.10953011
1590 788.272 2.57348127
1591 737.386 0.23786201
1592 641.037 0.01846351
1593 542.336 0.01506925
1594 471.492 0.02000079
1595 425.620 0.00966460
1596 407.040 0.00779430
1597 394.817 0.00694245
1598 351.351 0.00034736
1599 291.431 0.00408418
1600 3152.812 0.01928686
1601 3151.781 0.02856838
1602 3149.877 0.17541351
1603 3145.860 0.20660680
1604 3127.746 0.03494911
1605 3122.563 0.01670545
1606 3112.472 0.04915447
1607 3097.007 0.01556960
1608 3091.652 1.89622887
1609 3088.802 0.38127251
1610 3083.619 0.01959539
1611 3081.667 3.49814512
1612 3077.050 0.12035858
1613 1579.867 0.09085887
1614 1575.950 0.01020764
1615 1572.447 0.02047777
1616 1566.311 0.00169749
1617 1526.328 0.02120009
1618 1523.227 0.01389351
1619 1519.672 0.01292384
1620 1487.274 0.27567129
1621 1420.419 0.00044643
1622 1414.693 0.00429044
1623 1357.345 0.00094465
1624 1352.906 0.00171246
1625 1344.944 0.00415986
1626 1332.445 0.01755855
1627 1294.998 0.01611384
1628 1251.565 0.00424801
1629 1174.197 0.00548103
1630 1121.235 0.00669223
1631 1093.352 0.00144470
1632 1090.521 0.01105422
1633 1049.909 5.94013100
1634 1048.438 0.42385335
1635 1022.579 0.00601254
1636 999.902 0.00333220
1637 932.697 0.00690812
1638 919.796 0.00094069
1639 908.601 0.00434157
1640 851.322 0.01300610
1641 805.030 0.23295663
1642 775.802 0.07520810
1643 773.674 1.22010988
1644 714.210 0.01713284
1645 663.324 0.01652084
1646 566.975 0.00403119
1647 468.274 0.00229509
1648 397.430 8.05648305
1649 351.558 0.03176099
1650 332.978 0.07582827
1651 320.755 0.00443456
1652 277.289 0.00440618
1653 217.369 0.00685156
1654 212.847 0.00190565
1655 3143.640 0.03919393
1656 3142.610 0.08060663
1657 3140.705 0.01975662
1658 3136.689 0.05647176
1659 3118.575 0.06485766
1660 3113.392 0.16661305
1661 3103.300 0.01220493
1662 3087.835 0.07066350
1663 3082.481 2.24375863
1664 3079.631 0.46120157
1665 3074.448 0.11598711
1666 3072.496 0.08528357
1667 3067.879 0.05976570
1668 1570.696 0.01303117
1669 1566.779 0.00569939
1670 1563.276 0.00938389
1671 1557.140 0.00358359
1672 1517.156 0.00584560
1673 1514.056 0.02241037
1674 1510.501 0.01595831
1675 1478.103 0.02229754
1676 1411.247 0.00693550
1677 1405.522 0.00092759
1678 1348.174 0.03716322
1679 1343.735 0.01267796
1680 1335.773 0.00411643
1681 1323.273 0.00323708
1682 1285.827 0.84021013
1683 1242.394 0.01601731
1684 1165.025 0.05073372
1685 1112.064 0.19026351
1686 1084.181 0.05209677
1687 1081.350 0.01733644
1688 1040.738 0.01774814
1689 1039.267 0.05027783
1690 1013.407 0.00795731
1691 990.731 0.13910788
1692 923.526 0.14405263
1693 910.624 0.00396264
1694 899.430 0.04605312
1695 842.151 11.13831575
1696 795.859 0.42982962
1697 766.631 0.10910980
1698 764.503 3.42313027
1699 705.039 0.02577918
1700 654.153 0.13850755
1701 557.803 0.00796899
1702 459.102 0.01287390
1703 388.259 1.80702015
1704 342.387 0.01420883
1705 323.807 0.20390240
1706 311.584 0.01183426
1707 268.118 0.00251197
1708 208.198 0.00798224
1709 203.676 0.00041532
1710 129.614 0.00019400
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER