WebMO Job Summary

396: C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 28Si, 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 -626.034399961 Hartree
ZPE 0.180098 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -625.844440 Hartree
Enthalpy -625.843496 Hartree
Free Energy -625.889550 Hartree
Cv 36.750 cal/mol-K
Entropy 96.928 cal/mol-K
Dipole Moment 1.9159 Debye
Server batch (119448)
CPU time 643446.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -626.034463371  
1 -626.034463371  
2 -626.034463371  
3 -626.034463371  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.10079 0.07007481156
b 1.34482 0.04485836665
c 1.11891 0.03732282018

Partial Charges

Atom Symbol Charge
1 C -0.638380  
2 Si 1.632500  
3 C -0.721930  
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 0.113591  
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 0.125901  
19 H 0.128154  
20 H 0.119638  
21 H 0.116391  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 60.3403 0.2698
2 A 69.4546 0.1690
3 A 143.6200 0.9105
4 A 148.1603 1.1292
5 A 208.1252 2.3546
6 A 251.6975 5.7306
7 A 264.1210 3.1743
8 A 283.5438 6.9515
9 A 330.1225 0.4883
10 A 401.7016 11.0111
11 A 498.5397 2.7174
12 A 594.1604 4.1431
13 A 647.8284 7.9426
14 A 707.6563 37.7704
15 A 710.1225 29.5210
16 A 741.9780 58.0083
17 A 788.6857 79.1227
18 A 847.2576 81.3066
19 A 851.3128 30.2855
20 A 865.2452 29.2363
21 A 930.6147 1.7545
22 A 953.2876 2.1576
23 A 979.5952 1.7899
24 A 981.6349 10.6797
25 A 1021.1799 6.8741
26 A 1024.0393 13.7548
27 A 1052.9626 22.8559
28 A 1105.2506 45.2827
29 A 1182.1971 3.6910
30 A 1225.6183 0.4984
31 A 1263.1345 1.4964
32 A 1275.7800 3.6632
33 A 1283.6622 7.0999
34 A 1288.1504 2.6643
35 A 1345.3854 1.5447
36 A 1351.0360 0.8183
37 A 1417.8915 1.0758
38 A 1450.2872 7.7596
39 A 1453.8393 8.4922
40 A 1456.9451 6.9130
41 A 1496.9220 4.3294
42 A 1503.0621 7.8445
43 A 1506.5593 0.9451
44 A 1510.4765 9.1253
45 A 3007.6575 17.4465
46 A 3012.2752 11.4934
47 A 3014.2266 28.8565
48 A 3019.4096 15.2430
49 A 3022.2589 40.4146
50 A 3027.6161 14.0195
51 A 3043.0804 3.7235
52 A 3053.1710 47.1974
53 A 3058.3538 47.8871
54 A 3076.4673 36.1821
55 A 3080.4844 23.0591
56 A 3082.3898 31.8105
57 A 3083.4196 18.7467
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 2949.645 27.43694260
2 2923.008 11.37512881
3 2973.869 21.76504415
4 2945.843 25.58028935
5 2912.894 61.05171839
6 2919.926 44.01582938
7 2895.618 3.31357677
8 2900.917 15.75359021
9 2870.136 2.81761164
10 2906.352 11.70807980
11 2834.636 7.14352239
12 2907.575 10.37312371
13 2850.375 20.17370971
14 1467.408 4.18277352
15 1479.170 2.27979428
16 1471.575 4.61966003
17 1451.389 3.54113763
18 1431.944 2.75075164
19 1414.282 20.48004805
20 1418.104 5.21675762
21 1389.734 0.91033207
22 1319.868 0.22635231
23 1316.571 1.43431525
24 1261.627 1.16463198
25 1251.709 4.41259138
26 1248.508 2.53693227
27 1236.489 0.98160373
28 1201.672 0.37178365
29 1154.502 2.70731676
30 1086.628 24.14507880
31 1037.275 11.05350280
32 996.156 11.75021430
33 1004.398 8.46545122
34 965.869 3.91054185
35 961.496 8.30535905
36 937.337 1.53298926
37 919.259 0.90680603
38 847.980 32.59712123
39 835.725 40.77717684
40 830.963 35.53890308
41 776.305 72.44883549
42 730.960 68.60232430
43 698.582 17.83700858
44 690.035 22.03126690
45 638.078 7.27323845
46 586.634 3.24756799
47 497.393 2.85693074
48 399.492 5.29183723
49 324.749 0.22994796
50 290.768 9.27385428
51 247.242 7.41504171
52 235.083 1.01369278
53 202.074 0.94825901
54 160.425 3.70506966
55 116.501 0.60244120
56 41.583 0.38611686
57 22.840 0.10063537
58 5813.265 0.66536020
59 5801.783 0.25103153
60 5868.557 0.09108210
61 5830.768 0.26413435
62 5843.184 0.00350838
63 5788.539 0.42532972
64 5783.793 0.09977284
65 5704.950 0.36501944
66 5738.095 0.12302205
67 5755.671 0.13947695
68 5717.442 0.29457582
69 5656.589 0.53357752
70 5663.916 0.13323576
71 2960.620 16.47271425
72 2936.087 9.18749718
73 2952.691 8.32952932
74 2926.992 17.35073294
75 2818.420 11.58713473
76 2806.886 1.79651338
77 2825.089 1.48552596
78 2750.644 1.18842873
79 2632.693 0.08593689
80 2619.859 0.27152578
81 2521.401 0.01240544
82 2499.636 0.03461770
83 2487.414 0.01141825
84 2469.036 0.02280842
85 2400.991 0.06495193
86 2305.811 0.00471631
87 2170.334 0.04491458
88 2073.786 0.03178671
89 1986.743 0.00961110
90 1990.845 0.02219132
91 1930.203 0.06181554
92 1932.394 0.03440770
93 1872.920 0.00079128
94 1838.304 0.00576830
95 1694.513 0.03540447
96 1669.568 0.02992065
97 1660.337 0.07519765
98 1549.448 0.13019674
99 1457.038 0.20875318
100 1391.397 0.34747468
101 1382.944 0.24976909
102 1275.984 1.45406181
103 1172.314 0.56790389
104 995.263 0.16537058
105 798.371 0.06285235
106 645.722 0.14354288
107 551.300 0.06994146
108 506.846 0.00589289
109 479.675 0.00378055
110 382.277 0.01179681
111 309.701 0.06833033
112 243.939 0.00305926
113 78.370 0.00089391
114 52.310 0.00085956
115 6165.809 0.01854494
116 6163.904 0.09618305
117 6162.874 0.20804830
118 6159.887 0.01386844
119 6158.857 0.01540108
120 6156.952 0.21206445
121 6141.773 0.03656672
122 6140.744 0.04507184
123 6138.838 0.01977201
124 6134.821 0.00067418
125 6136.591 0.00466470
126 6135.561 0.00620121
127 6133.655 0.00412225
128 6129.638 0.00010268
129 6111.525 0.29630250
130 6126.500 0.00928578
131 6125.470 0.05206369
132 6123.565 0.15985634
133 6119.548 0.04265898
134 6101.434 0.00012988
135 6096.251 0.00058642
136 6111.036 0.00201644
137 6110.006 0.16158867
138 6108.100 0.05693241
139 6104.083 0.00572878
140 6085.970 0.09041580
141 6080.787 0.08324116
142 6070.696 0.00034673
143 6105.678 0.00987080
144 6104.649 0.00261921
145 6102.743 0.03006527
146 6098.726 0.13833554
147 6080.613 0.01977514
148 6075.430 0.01202152
149 6065.339 0.06920610
150 6049.875 0.00110666
151 6102.829 0.12612097
152 6101.799 0.00160024
153 6099.894 0.02204750
154 6095.877 0.00633376
155 6077.763 0.10319632
156 6072.581 0.07265252
157 6062.490 0.00726782
158 6047.026 0.00111524
159 6041.668 0.03587681
160 6097.646 0.03520523
161 6096.616 0.00980283
162 6094.711 0.01091227
163 6090.694 0.00005369
164 6072.580 0.12404768
165 6067.398 0.30405547
166 6057.307 0.00096674
167 6041.843 0.02595653
168 6036.486 0.00578922
169 6033.636 0.10939613
170 6095.695 0.00253060
171 6094.665 0.00425297
172 6092.760 0.02070072
173 6088.743 0.04358369
174 6070.629 0.00028040
175 6065.446 0.00061603
176 6055.356 0.48183403
177 6039.891 0.00072050
178 6034.534 0.05033899
179 6031.685 0.00289907
180 6026.502 0.00151869
181 6091.077 0.01208363
182 6090.047 0.03274665
183 6088.142 0.00182408
184 6084.125 0.00130849
185 6066.011 0.27842309
186 6060.829 0.08261735
187 6050.738 0.00004082
188 6035.274 0.00317498
189 6029.916 0.00010493
190 6027.067 0.01263115
191 6021.884 0.17377369
192 6019.933 0.00100880
193 4593.896 0.00734863
194 4592.866 0.03851617
195 4590.961 0.09518023
196 4586.944 0.12324600
197 4568.830 0.00192406
198 4563.648 0.00152869
199 4553.557 0.04548680
200 4538.093 0.00279471
201 4532.735 0.12752954
202 4529.886 0.01299275
203 4524.703 0.00044575
204 4522.752 0.01212916
205 4518.134 0.00101370
206 4589.979 0.01303479
207 4588.949 0.01538684
208 4587.044 0.01934064
209 4583.027 0.10213340
210 4564.913 0.10922480
211 4559.730 0.13716960
212 4549.640 0.00892663
213 4534.175 0.02290798
214 4528.818 0.08355411
215 4525.969 0.00772523
216 4520.786 0.09786416
217 4518.835 0.00102165
218 4514.217 0.02966262
219 3017.036 8.09797949
220 4586.482 0.01412892
221 4585.452 0.01964495
222 4583.547 0.05114354
223 4579.529 0.21420897
224 4561.416 0.04701438
225 4556.233 0.06054866
226 4546.143 0.02534696
227 4530.678 0.00167178
228 4525.321 0.10926232
229 4522.472 0.07547465
230 4517.289 0.06929639
231 4515.337 0.00485362
232 4510.720 0.00215487
233 3013.539 5.99546620
234 3009.621 27.49033113
235 4580.342 0.00154176
236 4579.312 0.00121623
237 4577.406 0.01193270
238 4573.389 0.01601315
239 4555.276 0.11860833
240 4550.093 0.20070516
241 4540.002 0.00248375
242 4524.538 0.04149379
243 4519.181 0.02103615
244 4516.332 0.04850972
245 4511.149 0.24249925
246 4509.197 0.00106945
247 4504.580 0.34489693
248 3007.399 3.76153738
249 3003.481 22.54938398
250 2999.984 11.31464649
251 4540.365 0.01225108
252 4539.335 0.00366236
253 4537.429 0.00259359
254 4533.412 0.00040849
255 4515.299 0.00080951
256 4510.116 0.00074439
257 4500.026 0.29982080
258 4484.561 0.00129750
259 4479.204 0.00838346
260 4476.355 0.00584406
261 4471.172 0.00197064
262 4469.220 0.17319975
263 4464.603 0.00013847
264 2967.422 0.00312071
265 2963.504 0.03394828
266 2960.007 0.16647800
267 2953.867 0.03566155
268 4537.259 0.00152774
269 4536.229 0.18008310
270 4534.324 0.04467234
271 4530.307 0.00939425
272 4512.193 0.02483009
273 4507.010 0.01429731
274 4496.920 0.00599056
275 4481.455 0.24199914
276 4476.098 0.01089940
277 4473.249 0.00291603
278 4468.066 0.03489952
279 4466.115 0.00367242
280 4461.497 0.02716438
281 2964.316 0.12389688
282 2960.399 0.70771525
283 2956.901 0.28745488
284 2950.761 0.23207994
285 2910.784 0.09078703
286 4533.707 0.25518999
287 4532.677 0.00418353
288 4530.772 0.02972242
289 4526.755 0.00147600
290 4508.641 0.02268211
291 4503.458 0.01122302
292 4493.368 0.00763721
293 4477.903 0.00162847
294 4472.546 0.01286767
295 4469.697 0.14571563
296 4464.514 0.07190811
297 4462.562 0.00613873
298 4457.945 0.00303753
299 2960.764 0.01203065
300 2956.847 0.67730129
301 2953.349 0.09234526
302 2947.209 0.16336683
303 2907.232 0.22603605
304 2904.126 0.02258030
305 4501.311 0.01519147
306 4500.281 0.03927724
307 4498.376 0.14637675
308 4494.359 0.37764722
309 4476.245 0.00203154
310 4471.062 0.00021045
311 4460.972 0.14817723
312 4445.508 0.00093720
313 4440.150 0.24590271
314 4437.301 0.05248064
315 4432.118 0.00558430
316 4430.167 0.09679772
317 4425.549 0.00135387
318 2928.368 0.51812492
319 2924.451 0.18833113
320 2920.954 0.48228203
321 2914.813 0.02907299
322 2874.837 0.03509530
323 2871.731 0.02745212
324 2868.179 0.00962621
325 4434.456 0.00526740
326 4433.426 0.00610936
327 4431.520 0.00121383
328 4427.503 0.00099194
329 4409.390 0.02465560
330 4404.207 0.00149709
331 4394.116 0.00036878
332 4378.652 0.01223079
333 4373.295 0.00174824
334 4370.446 0.00134037
335 4365.263 0.08087299
336 4363.311 0.00080398
337 4358.693 0.02474537
338 2861.512 0.00100793
339 2857.595 0.09492012
340 2854.098 0.03839051
341 2847.958 0.14760225
342 2807.981 0.00230454
343 2804.875 0.01678673
344 2801.323 0.01956177
345 2768.927 0.00051200
346 4428.805 0.01517389
347 4427.775 0.01509058
348 4425.870 0.01187534
349 4421.853 0.00021163
350 4403.739 0.00545506
351 4398.556 0.01028445
352 4388.466 0.00617367
353 4373.001 0.03032569
354 4367.644 0.00231810
355 4364.795 0.03805417
356 4359.612 0.02520868
357 4357.661 0.00396478
358 4353.043 0.07970565
359 2855.862 0.00403840
360 2851.945 0.17000506
361 2848.448 0.05850234
362 2842.307 0.08417331
363 2802.330 0.00065816
364 2799.225 0.03218093
365 2795.673 0.02938274
366 2763.277 0.00019503
367 2696.421 0.37243405
368 4371.570 0.00867611
369 4370.540 0.00853225
370 4368.635 0.00834352
371 4364.618 0.00428713
372 4346.504 0.00197465
373 4341.321 0.01256520
374 4331.231 0.00371993
375 4315.766 0.01357738
376 4310.409 0.01551285
377 4307.560 0.01129521
378 4302.377 0.01060956
379 4300.426 0.00267909
380 4295.808 0.08238649
381 2798.627 0.00095821
382 2794.710 0.04704641
383 2791.213 0.01096457
384 2785.072 0.02325840
385 2745.096 0.01389293
386 2741.990 0.01156291
387 2738.438 0.02693877
388 2706.042 0.00253232
389 2639.186 0.05815633
390 2633.536 0.10985965
391 4367.082 0.00648625
392 4366.052 0.00326540
393 4364.147 0.00071518
394 4360.130 0.00406114
395 4342.016 0.00344823
396 4336.833 0.00111882
397 4326.743 0.00283489
398 4311.278 0.00401356
399 4305.921 0.00804334
400 4303.072 0.00979695
401 4297.889 0.01039588
402 4295.937 0.00136753
403 4291.320 0.00134321
404 2794.139 0.00281328
405 2790.222 0.14095845
406 2786.724 0.03540344
407 2780.584 0.02820079
408 2740.607 0.01453938
409 2737.502 0.04320298
410 2733.949 0.02938501
411 2701.554 0.00084908
412 2634.698 0.01846003
413 2629.048 0.12210748
414 2571.813 0.00596495
415 4359.200 0.01286341
416 4358.170 0.01922741
417 4356.264 0.03787493
418 4352.247 0.13101329
419 4334.134 0.00225969
420 4328.951 0.00913069
421 4318.860 0.01155841
422 4303.396 0.01034736
423 4298.039 0.16458216
424 4295.190 0.03095613
425 4290.007 0.00058796
426 4288.055 0.08674898
427 4283.438 0.00533850
428 2786.257 0.03120720
429 2782.339 0.00597857
430 2778.842 0.07812913
431 2772.702 0.00549520
432 2732.725 0.25450543
433 2729.619 0.00248265
434 2726.067 0.01174864
435 2693.671 0.05368701
436 2626.816 0.00517290
437 2621.165 0.00795034
438 2563.930 0.00630807
439 2559.442 0.00327927
440 4346.554 0.00936916
441 4345.524 0.05475202
442 4343.619 0.16781022
443 4339.602 0.07799482
444 4321.488 0.00125305
445 4316.305 0.00046691
446 4306.215 0.01464814
447 4290.751 0.00021728
448 4285.393 0.20428597
449 4282.544 0.02976684
450 4277.361 0.00141906
451 4275.410 0.00479367
452 4270.792 0.00055381
453 2773.611 0.25995308
454 2769.694 0.00513402
455 2766.197 0.01363010
456 2760.057 0.00070638
457 2720.080 0.02728272
458 2716.974 0.00141627
459 2713.422 0.00208470
460 2681.026 0.00497391
461 2614.170 0.00037806
462 2608.520 0.00335450
463 2551.285 0.00098091
464 2546.797 0.00113003
465 2538.914 0.00686776
466 4309.038 0.02384662
467 4308.008 0.02257710
468 4306.103 0.00578262
469 4302.086 0.00056460
470 4283.972 0.13552038
471 4278.789 0.08891213
472 4268.699 0.00205154
473 4253.234 0.01180624
474 4247.877 0.00236454
475 4245.028 0.04279499
476 4239.845 0.37507462
477 4237.894 0.00220306
478 4233.276 0.05869071
479 2736.095 0.00122043
480 2732.178 0.04064928
481 2728.680 0.01850038
482 2722.540 0.05198369
483 2682.563 0.00092780
484 2679.458 0.02661795
485 2675.906 0.02931222
486 2643.510 0.00023090
487 2576.654 0.00402696
488 2571.004 0.01026963
489 2513.769 0.00674907
490 2509.281 0.00590986
491 2501.398 0.00338215
492 2488.753 0.00018253
493 4265.617 0.00803477
494 4264.587 0.01292168
495 4262.682 0.00797703
496 4258.664 0.00015452
497 4240.551 0.07813000
498 4235.368 0.01388754
499 4225.278 0.00167337
500 4209.813 0.06322476
501 4204.456 0.01158684
502 4201.607 0.09244619
503 4196.424 0.06393522
504 4194.472 0.00272559
505 4189.855 0.02367306
506 2692.674 0.00121911
507 2688.756 0.02215917
508 2685.259 0.00783174
509 2679.119 0.00496924
510 2639.142 0.00651849
511 2636.036 0.08924517
512 2632.484 0.09852591
513 2600.089 0.00087739
514 2533.233 0.00158841
515 2527.582 0.00261909
516 2470.348 0.00443041
517 2465.859 0.03598019
518 2457.977 0.00063689
519 2445.332 0.00014478
520 2407.815 0.00777151
521 4188.670 0.03531214
522 4187.640 0.03967549
523 4185.735 0.01817684
524 4181.718 0.00125980
525 4163.604 0.01781057
526 4158.422 0.01695348
527 4148.331 0.00012205
528 4132.867 0.05139083
529 4127.510 0.00525519
530 4124.660 0.07044872
531 4119.477 0.03103703
532 4117.526 0.00087287
533 4112.908 0.01002678
534 2615.727 0.00064133
535 2611.810 0.00225602
536 2608.313 0.00249992
537 2602.173 0.05097928
538 2562.196 0.00370376
539 2559.090 0.08493116
540 2555.538 0.07819550
541 2523.142 0.00040294
542 2456.287 0.00063434
543 2450.636 0.00105669
544 2393.401 0.05016336
545 2388.913 0.00322817
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1190 1287.225 3.03037813
1191 1240.518 0.01276444
1192 1208.662 0.00170977
1193 1206.196 0.00385879
1194 1146.368 0.04808808
1195 1092.700 0.12251395
1196 3485.121 0.05497051
1197 3484.091 0.01860893
1198 3482.186 0.01252758
1199 3478.169 0.01023445
1200 3460.055 0.02650304
1201 3454.873 0.01529164
1202 3444.782 0.00396631
1203 3429.318 0.01853525
1204 3423.961 0.01075977
1205 3421.111 0.00846510
1206 3415.928 0.00286446
1207 3413.977 0.02082474
1208 3409.359 0.00511658
1209 1912.178 0.00024955
1210 1908.261 0.00256027
1211 1904.764 0.00476473
1212 1898.624 0.00381138
1213 1858.647 0.00811166
1214 1855.541 0.01252104
1215 1851.989 0.00798801
1216 1819.593 0.00038568
1217 1752.738 0.00514483
1218 1747.087 0.01176138
1219 1689.852 0.01264528
1220 1685.364 0.02100708
1221 1677.482 0.17208497
1222 1664.836 0.00210639
1223 1627.320 0.01167451
1224 1583.899 0.02897841
1225 1506.952 0.66099383
1226 1454.664 9.72077936
1227 1425.741 0.00142939
1228 1422.882 0.09482897
1229 1383.337 0.01230207
1230 1381.297 0.03972059
1231 1354.989 0.00308503
1232 1332.316 0.00079186
1233 1266.947 0.00732842
1234 1253.014 0.00315099
1235 1248.959 0.01598275
1236 1190.387 0.31353578
1237 1143.680 0.59228807
1238 1111.824 0.56673108
1239 1109.358 5.94998935
1240 1049.530 0.09502441
1241 995.862 0.17187386
1242 900.241 0.11442489
1243 3413.542 0.02366711
1244 3412.512 0.02964413
1245 3410.607 0.04811637
1246 3406.590 0.08551155
1247 3388.476 0.00112431
1248 3383.293 0.00271457
1249 3373.203 0.00305596
1250 3357.739 0.01041216
1251 3352.381 0.01340260
1252 3349.532 0.01592383
1253 3344.349 0.00195768
1254 3342.398 0.01267185
1255 3337.780 0.00164115
1256 1840.599 0.00348336
1257 1836.682 0.00070196
1258 1833.185 0.00926673
1259 1827.044 0.00152257
1260 1787.068 0.00494418
1261 1783.962 0.02702518
1262 1780.410 0.01722912
1263 1748.014 0.02316358
1264 1681.158 0.00448456
1265 1675.508 0.00095081
1266 1618.273 0.00524972
1267 1613.785 0.00414065
1268 1605.902 0.00548346
1269 1593.257 0.01562238
1270 1555.741 0.00142251
1271 1512.320 0.20535333
1272 1435.373 0.06040425
1273 1383.085 0.00456602
1274 1354.162 0.02992390
1275 1351.302 0.07461855
1276 1311.757 0.07625643
1277 1309.718 0.15918360
1278 1283.410 0.05794382
1279 1260.737 0.31452199
1280 1195.368 0.00090138
1281 1181.435 0.03782600
1282 1177.380 0.03448933
1283 1118.808 0.18153291
1284 1072.101 0.01532593
1285 1040.245 0.06543452
1286 1037.779 0.01074883
1287 977.951 2.28586545
1288 924.283 0.19319133
1289 828.662 0.17926031
1290 731.824 0.58178890
1291 3366.963 0.05814704
1292 3365.934 0.02569123
1293 3364.028 0.00576215
1294 3360.011 0.01335929
1295 3341.898 0.03805510
1296 3336.715 0.02702607
1297 3326.624 0.08215274
1298 3311.160 0.01648405
1299 3305.803 0.00131408
1300 3302.953 0.02190661
1301 3297.770 0.02427208
1302 3295.819 0.00332768
1303 3291.201 0.01845077
1304 1794.020 0.00525870
1305 1790.103 0.00281274
1306 1786.606 0.00620685
1307 1780.466 0.00445771
1308 1740.489 0.01971360
1309 1737.383 0.01327695
1310 1733.831 0.03305240
1311 1701.435 0.00021136
1312 1634.580 0.00453874
1313 1628.929 0.01381184
1314 1571.694 0.00739813
1315 1567.206 0.00609527
1316 1559.324 0.00374069
1317 1546.678 0.00086452
1318 1509.162 0.51036230
1319 1465.741 0.08743028
1320 1388.794 0.04242797
1321 1336.506 0.09212712
1322 1307.583 0.00316708
1323 1304.724 0.01440124
1324 1265.179 0.37890497
1325 1263.139 0.01375471
1326 1236.831 0.04330681
1327 1214.158 0.00897108
1328 1148.789 0.01823087
1329 1134.857 0.01288229
1330 1130.801 0.04064562
1331 1072.230 0.01794229
1332 1025.522 3.38381573
1333 993.666 0.06394539
1334 991.200 0.20926160
1335 931.372 0.14394434
1336 877.704 0.19383569
1337 782.083 0.06806823
1338 685.245 0.53206065
1339 613.666 0.05511598
1340 3347.541 0.04554893
1341 3346.511 0.00698944
1342 3344.605 0.01710516
1343 3340.588 0.04285844
1344 3322.475 0.08173413
1345 3317.292 0.04295953
1346 3307.201 0.07782908
1347 3291.737 0.01401178
1348 3286.380 0.00863714
1349 3283.531 0.03614187
1350 3278.348 0.04626302
1351 3276.396 0.00747198
1352 3271.779 0.04551343
1353 1774.598 0.00861136
1354 1770.680 0.00470409
1355 1767.183 0.00640312
1356 1761.043 0.01197838
1357 1721.066 0.01900281
1358 1717.960 0.00326745
1359 1714.408 0.04081023
1360 1682.012 0.00060681
1361 1615.157 0.00734010
1362 1609.506 0.01413179
1363 1552.271 0.00650997
1364 1547.783 0.00424603
1365 1539.901 0.02341460
1366 1527.255 0.00382263
1367 1489.739 0.02606912
1368 1446.318 1.96161244
1369 1369.372 0.03714928
1370 1317.084 0.02554821
1371 1288.160 0.06149560
1372 1285.301 0.25645971
1373 1245.756 0.03388956
1374 1243.716 0.02727128
1375 1217.409 0.09120252
1376 1194.736 0.02758118
1377 1129.366 0.02470160
1378 1115.434 0.06269692
1379 1111.379 0.00196418
1380 1052.807 0.07656815
1381 1006.099 0.10175816
1382 974.243 0.70455844
1383 971.777 0.07482931
1384 911.949 0.02094347
1385 858.281 1.59326239
1386 762.661 0.26495392
1387 665.823 0.10192923
1388 594.243 0.06246882
1389 547.665 0.02005243
1390 3335.117 0.01765335
1391 3334.087 0.06706326
1392 3332.182 0.03653556
1393 3328.165 0.03589681
1394 3310.051 0.02891861
1395 3304.868 0.02654926
1396 3294.778 0.02648974
1397 3279.314 0.02525894
1398 3273.956 0.00083007
1399 3271.107 0.01431689
1400 3265.924 0.00542446
1401 3263.973 0.00555616
1402 3259.355 0.02716107
1403 1762.174 0.00509592
1404 1758.257 0.00449496
1405 1754.760 0.00278417
1406 1748.620 0.00426596
1407 1708.643 0.00832478
1408 1705.537 0.04748959
1409 1701.985 0.00597386
1410 1669.589 0.00402400
1411 1602.733 0.00634564
1412 1597.083 0.00084266
1413 1539.848 0.00506428
1414 1535.360 0.00787845
1415 1527.477 0.04446866
1416 1514.832 0.23746129
1417 1477.316 0.00184590
1418 1433.895 0.07016740
1419 1356.948 0.02884100
1420 1304.660 0.04149757
1421 1275.737 0.09863026
1422 1272.877 0.34732754
1423 1233.332 0.01633670
1424 1231.293 0.01932817
1425 1204.985 0.05318594
1426 1182.312 0.58483202
1427 1116.943 0.09567081
1428 1103.010 1.95845892
1429 1098.955 0.19692431
1430 1040.383 0.37232752
1431 993.676 0.23372508
1432 961.820 0.04307537
1433 959.354 0.27064961
1434 899.526 0.07323340
1435 845.858 0.76886687
1436 750.237 1.20152859
1437 653.399 0.37487991
1438 581.820 0.20232523
1439 535.241 0.00226378
1440 515.818 0.01875764
1441 3291.545 0.03326292
1442 3290.515 0.09241434
1443 3288.610 0.17517658
1444 3284.593 0.25594479
1445 3266.479 0.05229540
1446 3261.296 0.01718486
1447 3251.206 0.01144362
1448 3235.741 0.00653222
1449 3230.384 0.00789673
1450 3227.535 0.01793262
1451 3222.352 0.00983916
1452 3220.400 0.01585492
1453 3215.783 0.02023286
1454 1718.602 0.05113620
1455 1714.685 0.01521310
1456 1711.187 0.02846347
1457 1705.047 0.00332720
1458 1665.070 0.00095076
1459 1661.965 0.00045677
1460 1658.412 0.00257421
1461 1626.017 0.00032797
1462 1559.161 0.00055519
1463 1553.511 0.00016108
1464 1496.276 3.60114491
1465 1491.787 0.01521114
1466 1483.905 0.19424456
1467 1471.260 0.14253913
1468 1433.744 0.00739643
1469 1390.322 0.01406437
1470 1313.376 0.00256379
1471 1261.088 0.20397858
1472 1232.164 0.00948432
1473 1229.305 0.00938245
1474 1189.760 0.02378828
1475 1187.720 0.00425528
1476 1161.413 0.00385258
1477 1138.740 0.00863825
1478 1073.370 0.05999811
1479 1059.438 0.23717039
1480 1055.383 0.47370367
1481 996.811 0.00780616
1482 950.103 0.02193831
1483 918.248 0.03880363
1484 915.781 0.05042570
1485 855.954 2.49008688
1486 802.286 0.03779223
1487 706.665 9.19011640
1488 609.827 0.00135146
1489 538.248 0.00132551
1490 491.669 0.02303671
1491 472.246 0.00531095
1492 459.823 0.00527871
1493 3231.580 0.05513267
1494 3230.550 0.03929183
1495 3228.645 0.20067897
1496 3224.628 0.16071910
1497 3206.514 0.02204688
1498 3201.331 0.00814220
1499 3191.241 0.04621323
1500 3175.776 0.00673045
1501 3170.419 0.02139717
1502 3167.570 0.02598827
1503 3162.387 0.02020165
1504 3160.435 0.02455224
1505 3155.818 0.00604776
1506 1658.637 0.03730294
1507 1654.720 0.01498185
1508 1651.222 0.01634263
1509 1645.082 0.00745914
1510 1605.105 0.01543542
1511 1602.000 0.00378401
1512 1598.447 0.01102768
1513 1566.052 0.02778966
1514 1499.196 0.18730887
1515 1493.546 0.21775827
1516 1436.311 0.00130866
1517 1431.823 0.01051761
1518 1423.940 0.04773357
1519 1411.295 0.01825780
1520 1373.779 0.01187527
1521 1330.357 0.01080404
1522 1253.411 0.01315187
1523 1201.123 0.00496567
1524 1172.200 0.00973612
1525 1169.340 0.00480692
1526 1129.795 0.02394028
1527 1127.755 0.03340499
1528 1101.448 10.53775489
1529 1078.775 0.02355460
1530 1013.406 0.17614289
1531 999.473 0.03774559
1532 995.418 0.00320483
1533 936.846 0.04199892
1534 890.138 0.74366111
1535 858.283 1.08328239
1536 855.817 0.86820717
1537 795.989 1.53104457
1538 742.321 0.38543882
1539 646.700 0.00501478
1540 549.862 0.03940729
1541 478.283 0.02239892
1542 431.704 0.02781456
1543 412.281 0.00108487
1544 399.858 0.00888009
1545 356.285 0.00441458
1546 3227.040 0.00742941
1547 3226.010 0.06761932
1548 3224.104 0.21959303
1549 3220.087 0.15437038
1550 3201.974 0.04221792
1551 3196.791 0.01526683
1552 3186.700 0.05009823
1553 3171.236 0.00589932
1554 3165.879 0.02991334
1555 3163.030 0.01723329
1556 3157.847 0.01450345
1557 3155.895 0.02682092
1558 3151.278 0.00064579
1559 1654.097 0.03155826
1560 1650.179 0.00829931
1561 1646.682 0.01637665
1562 1640.542 0.00412640
1563 1600.565 0.01825858
1564 1597.459 0.01546337
1565 1593.907 0.00127476
1566 1561.511 0.01879964
1567 1494.656 0.00170007
1568 1489.005 0.06352513
1569 1431.770 0.01090891
1570 1427.282 0.04453473
1571 1419.400 0.16500467
1572 1406.754 0.01577079
1573 1369.238 0.00509789
1574 1325.817 0.00144821
1575 1248.871 0.03743158
1576 1196.583 0.00154446
1577 1167.659 0.00027202
1578 1164.800 0.00510026
1579 1125.255 0.00605587
1580 1123.215 0.05577478
1581 1096.908 0.75013393
1582 1074.235 0.02424793
1583 1008.865 0.01042640
1584 994.933 0.10332032
1585 990.878 0.07357780
1586 932.306 0.23087828
1587 885.598 0.31559348
1588 853.742 13.58842879
1589 851.276 5.03124286
1590 791.448 9.05232530
1591 737.780 0.24800287
1592 642.160 0.02015375
1593 545.322 0.01794795
1594 473.742 0.01613422
1595 427.164 0.01019414
1596 407.741 0.00795632
1597 395.317 0.00605928
1598 351.745 0.00036769
1599 291.780 0.02536201
1600 3152.874 0.01947787
1601 3151.844 0.02838915
1602 3149.939 0.17619434
1603 3145.922 0.20675963
1604 3127.808 0.03503041
1605 3122.626 0.01722969
1606 3112.535 0.04941397
1607 3097.071 0.01587520
1608 3091.714 1.87794619
1609 3088.864 0.37495587
1610 3083.681 0.01971136
1611 3081.730 3.73757892
1612 3077.112 0.12441204
1613 1579.931 0.08972175
1614 1576.014 0.01019183
1615 1572.517 0.02108953
1616 1566.377 0.00158142
1617 1526.400 0.02173438
1618 1523.294 0.01334586
1619 1519.742 0.01253890
1620 1487.346 0.27553677
1621 1420.491 0.00059961
1622 1414.840 0.00467945
1623 1357.605 0.00110134
1624 1353.117 0.00191017
1625 1345.235 0.00414621
1626 1332.589 0.01868673
1627 1295.073 0.01646729
1628 1251.652 0.00474506
1629 1174.705 0.00625367
1630 1122.417 0.00800417
1631 1093.494 0.00175297
1632 1090.634 0.01200483
1633 1051.089 8.14319299
1634 1049.050 0.00541965
1635 1022.742 0.00631261
1636 1000.069 0.00327524
1637 934.700 0.00761094
1638 920.767 0.00236563
1639 916.712 0.00207962
1640 858.140 0.01258495
1641 811.433 0.14630220
1642 779.577 0.08299437
1643 777.111 0.59990214
1644 717.283 0.01453072
1645 663.615 0.00977184
1646 567.994 0.00193644
1647 471.156 0.00242565
1648 399.577 3.94588081
1649 352.998 0.03582009
1650 333.576 0.13009486
1651 321.152 0.00512151
1652 277.580 0.00443728
1653 217.615 0.00668108
1654 213.075 0.00159800
1655 3143.760 0.03931385
1656 3142.730 0.08133172
1657 3140.825 0.01994355
1658 3136.808 0.05713997
1659 3118.694 0.06511280
1660 3113.511 0.16667224
1661 3103.421 0.01234896
1662 3087.956 0.06572285
1663 3082.599 1.68697000
1664 3079.750 0.47947046
1665 3074.567 0.11585482
1666 3072.616 0.08810139
1667 3067.998 0.05966620
1668 1570.817 0.01278630
1669 1566.900 0.00559464
1670 1563.402 0.00941468
1671 1557.262 0.00370258
1672 1517.285 0.00599431
1673 1514.180 0.02231710
1674 1510.628 0.01687602
1675 1478.232 0.02324940
1676 1411.376 0.00701595
1677 1405.726 0.00085675
1678 1348.491 0.04511522
1679 1344.003 0.01269662
1680 1336.120 0.00476911
1681 1323.475 0.00333213
1682 1285.959 0.88207976
1683 1242.537 0.01658392
1684 1165.591 0.06124327
1685 1113.303 0.00321637
1686 1084.380 0.05488829
1687 1081.520 0.01708827
1688 1041.975 0.02510029
1689 1039.936 0.04636637
1690 1013.628 0.00715072
1691 990.955 0.20550800
1692 925.586 0.31438496
1693 911.653 0.00316580
1694 907.598 0.03003892
1695 849.026 12.00517592
1696 802.318 0.02015039
1697 770.463 0.79395498
1698 767.997 2.64187861
1699 708.169 0.06631249
1700 654.501 0.21495714
1701 558.880 0.00683600
1702 462.042 0.01150800
1703 390.463 1.59895294
1704 343.884 0.01505353
1705 324.461 0.10715006
1706 312.038 0.01367377
1707 268.466 0.00216608
1708 208.501 0.00627049
1709 203.960 0.00031362
1710 129.795 0.00056677
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.