WebMO Job Summary
395: C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer A C1 30Si, Opt + Ultrafine Anharmonic Freq - Gaussian
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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
C
6
H
13
FSi
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
C
v
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
None
Loop
Cycle
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
Show all
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
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1352
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1353
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1355
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1356
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1357
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1358
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1359
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1360
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1361
1614.612
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1362
1608.887
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1363
1551.538
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1364
1547.100
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1365
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1366
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1367
1489.192
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1368
1445.759
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1369
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1370
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1371
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1372
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1373
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1374
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1375
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1376
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1377
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1378
1113.989
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1379
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1380
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1381
999.224
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1382
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1383
967.867
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1384
908.403
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1385
857.518
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1386
761.168
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1387
662.467
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1388
591.623
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1389
545.752
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1390
3334.781
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1391
3333.751
0.06760520
1392
3331.846
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1393
3327.830
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1394
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1395
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1396
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1397
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1398
3273.621
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1399
3270.772
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1400
3265.589
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1401
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1402
3259.020
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1403
1761.836
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1404
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1405
1754.417
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1406
1748.281
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1407
1708.297
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1408
1705.197
0.04787741
1409
1701.642
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1410
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1411
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1412
1596.663
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1413
1539.315
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1414
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1415
1526.914
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1416
1514.414
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1417
1476.968
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1418
1433.535
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1419
1356.166
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1420
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1421
1275.322
0.08823575
1422
1272.490
0.31087335
1423
1231.879
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1424
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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
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1445
3266.250
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1446
3261.067
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1447
3250.976
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1448
3235.511
0.00656913
1449
3230.156
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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
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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