WebMO Job Summary
236727: F-mercaptoethanol_C1 opt to B, Import - Gaussian
Raw Output
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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) int=ultrafine FREQ=(anharmonic,vibrot)
Method
B3LYP
Stoichiometry
C
2
H
6
OS
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-553.314684285 Hartree
ZPE
0.079742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.229430 Hartree
Enthalpy
-553.228486 Hartree
Free Energy
-553.263819 Hartree
C
v
18.431 cal/mol-K
Entropy
74.364 cal/mol-K
Dipole Moment
0.8745 Debye
Server
(0)
CPU time
25974.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-553.314779016
1
-553.314779016
2
-553.314779016
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.14071
0.40497049462
b
3.37830
0.11268795828
c
2.87349
0.09584930919
Partial Charges
Atom
Symbol
Charge
1
C
-0.060104
2
C
-0.186556
3
S
-0.193334
4
H
0.098943
5
H
0.134672
6
H
0.145311
7
O
-0.423272
8
H
0.261527
9
H
0.110381
10
H
0.112431
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
128.4136
25.1763
2
A
165.1191
46.2849
3
A
271.0568
0.7610
4
A
390.3658
93.6988
5
A
468.2901
10.6637
6
A
648.4617
7.0231
7
A
758.5352
1.8847
8
A
902.3546
4.3931
9
A
945.7964
20.0703
10
A
1065.3577
21.6008
11
A
1074.9632
85.3822
12
A
1183.5167
12.3993
13
A
1235.6424
4.6695
14
A
1310.8273
22.4268
15
A
1386.3111
7.4814
16
A
1412.0815
36.8834
17
A
1455.1340
9.4524
18
A
1496.6032
2.3443
19
A
2672.8875
0.7861
20
A
3001.8460
44.9381
21
A
3055.9725
4.0280
22
A
3067.8397
33.5642
23
A
3115.4349
9.4942
24
A
3789.7542
27.6211
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
3604.988
24.25038246
2
2978.590
11.45848687
3
2947.074
33.11338624
4
2940.836
16.06623509
5
2844.012
29.46776128
6
2540.715
1.31947296
7
1457.812
2.07068704
8
1417.253
9.64206148
9
1387.315
33.45262702
10
1338.473
0.54314272
11
1282.727
18.65688478
12
1206.139
5.41128720
13
1159.264
11.19841330
14
1043.686
67.27568010
15
1039.813
39.38587409
16
931.679
17.63581802
17
877.364
4.66086753
18
750.412
0.86973923
19
634.016
7.18043465
20
471.958
1.75857092
21
352.095
91.11502185
22
265.424
0.92479969
23
-47.284
44.77317760
24
52.565
31.96189406
25
7027.043
2.54208523
26
5883.278
0.55952997
27
5781.432
0.77872494
28
5851.567
0.00836820
29
5644.062
0.28201156
30
4970.003
0.30465984
31
2913.362
11.67400732
32
2817.264
1.06234642
33
2737.304
1.29407905
34
2679.014
0.88154063
35
2551.118
0.06283794
36
2405.139
0.02576409
37
2317.032
0.05058563
38
2078.209
0.79294800
39
2074.735
0.06104819
40
1862.131
0.18427701
41
1751.714
0.09619403
42
1500.200
0.26538095
43
1259.659
4.03993397
44
926.718
0.00858283
45
667.619
2.39549690
46
529.435
0.00174369
47
-255.817
9.13920003
48
90.510
0.30054413
49
6905.189
0.00343772
50
6857.594
0.02282013
51
6183.275
0.07586119
52
6845.727
0.01874671
53
6171.407
0.44738972
54
6123.812
0.33511265
55
6791.600
0.02559910
56
6117.281
0.03787717
57
6069.686
0.24887040
58
6057.818
0.06208299
59
6462.642
0.00032823
60
5788.322
0.01601147
61
5740.727
0.00034246
62
5728.860
0.00503847
63
5674.733
0.00007914
64
5286.357
0.02316031
65
4612.038
0.00791651
66
4564.443
0.35897751
67
4552.576
0.19845505
68
4498.449
0.42779180
69
4169.491
0.00097487
70
5244.888
0.01454437
71
4570.569
0.37179666
72
4522.974
0.04372381
73
4511.107
0.09828172
74
4456.980
0.02659178
75
4128.022
0.00358555
76
2951.737
0.07921261
77
5201.836
0.47933995
78
4527.516
0.09077934
79
4479.921
0.01087431
80
4468.054
0.03472190
81
4413.927
0.04408118
82
4084.969
0.01148641
83
2908.685
0.49501450
84
2867.216
0.04626700
85
5176.065
0.65741358
86
4501.746
0.04247346
87
4454.151
0.01755090
88
4442.284
0.02625735
89
4388.157
0.00694106
90
4059.199
0.00595314
91
2882.914
0.28744728
92
2841.445
0.03924729
93
2798.393
1.15107681
94
5100.582
0.14169266
95
4426.262
0.09168008
96
4378.667
0.01539328
97
4366.800
0.03651453
98
4312.673
0.15999455
99
3983.715
0.03157209
100
2807.431
0.13083252
101
2765.961
0.13951425
102
2722.909
0.03675950
103
2697.138
0.09333425
104
5025.397
0.03993923
105
4351.077
0.06588214
106
4303.482
0.04158732
107
4291.615
0.01439855
108
4237.488
0.15504472
109
3908.530
0.07406042
110
2732.246
0.01095144
111
2690.776
0.00170016
112
2647.724
0.02423741
113
2621.953
0.03933047
114
2546.470
0.05261784
115
4973.271
0.46336759
116
4298.952
0.01113198
117
4251.356
0.08419211
118
4239.489
0.05076558
119
4185.363
0.06331883
120
3856.404
0.02785261
121
2680.120
0.04407593
122
2638.651
0.05385471
123
2595.598
0.06206476
124
2569.828
0.30615938
125
2494.344
0.21463111
126
2419.159
0.01970945
127
4864.717
0.02372475
128
4190.398
0.07594302
129
4142.803
0.07919073
130
4130.936
0.04483964
131
4076.809
0.41441742
132
3747.851
0.06908536
133
2571.566
0.01201661
134
2530.097
0.01844601
135
2487.045
0.28888745
136
2461.274
0.09138429
137
2385.791
0.06930389
138
2310.606
0.03656606
139
2258.480
0.01268098
140
4855.112
0.04301879
141
4180.793
0.09263326
142
4133.197
0.08433102
143
4121.330
0.11090869
144
4067.204
0.02700915
145
3738.245
0.15725961
146
2561.961
0.08337982
147
2520.492
0.10649246
148
2477.439
0.04567052
149
2451.669
0.09741715
150
2376.185
0.01736906
151
2301.000
0.07248524
152
2248.874
0.05561868
153
2140.321
0.20984989
154
4735.551
0.07346407
155
4061.231
0.02257163
156
4013.636
0.02184789
157
4001.769
0.10390501
158
3947.642
0.09456854
159
3618.684
0.09215907
160
2442.400
0.03546062
161
2400.930
0.01566738
162
2357.878
0.02167560
163
2332.108
0.10733389
164
2256.624
0.12482743
165
2181.439
0.00799355
166
2129.313
0.17008896
167
2020.760
0.04296912
168
2011.154
0.00781043
169
4692.109
0.00365696
170
4017.789
0.06786157
171
3970.194
0.05045472
172
3958.327
0.03067686
173
3904.201
0.07771008
174
3575.242
0.07154512
175
2398.958
0.03650821
176
2357.489
0.08596971
177
2314.436
0.09187960
178
2288.666
0.01601440
179
2213.182
0.15574586
180
2137.997
0.04304593
181
2085.871
0.02090669
182
1977.318
0.61695607
183
1967.712
0.25672667
184
1848.151
0.00963844
185
4548.289
0.01277259
186
3873.970
0.01920451
187
3826.375
0.04032615
188
3814.508
0.03539909
189
3760.381
0.02396106
190
3431.423
0.06227961
191
2255.138
0.01259168
192
2213.669
0.31354003
193
2170.617
0.01462237
194
2144.846
0.00998441
195
2069.363
0.01702728
196
1994.178
0.07108610
197
1942.052
0.00272116
198
1833.498
0.12528833
199
1823.893
0.04541633
200
1704.332
0.01122226
201
1660.890
0.06650343
202
4438.216
0.01140715
203
3763.897
0.01047800
204
3716.301
0.03959303
205
3704.434
0.01237232
206
3650.308
0.04689465
207
3321.349
0.03341408
208
2145.065
0.01926853
209
2103.596
0.07741159
210
2060.543
0.02754979
211
2034.773
0.00271687
212
1959.289
0.09148528
213
1884.104
0.00088548
214
1831.978
0.05471601
215
1723.425
0.04946627
216
1713.819
0.01986644
217
1594.258
0.01476291
218
1550.816
0.03982689
219
1406.997
4.14569706
220
4258.044
0.02047062
221
3583.725
0.13547938
222
3536.130
0.12072809
223
3524.263
0.05659464
224
3470.136
0.06168258
225
3141.178
0.01075895
226
1964.893
0.02848724
227
1923.424
0.11051211
228
1880.372
0.07382527
229
1854.601
0.03478114
230
1779.117
0.08318690
231
1703.932
0.03547871
232
1651.807
0.01559368
233
1543.253
0.02212202
234
1533.648
0.04226192
235
1414.086
5.63598287
236
1370.645
0.28647487
237
1226.825
0.03214877
238
1116.752
0.23687718
239
4180.120
2.64178025
240
3505.801
0.01014635
241
3458.206
0.12217129
242
3446.338
0.00195012
243
3392.212
0.03374575
244
3063.253
0.12304465
245
1886.969
0.01482441
246
1845.500
0.01579620
247
1802.447
0.10779755
248
1776.677
0.37649385
249
1701.193
0.07487668
250
1626.008
0.01483681
251
1573.883
0.77523336
252
1465.329
0.12120794
253
1455.724
2.45129478
254
1336.162
0.78398650
255
1292.720
0.18357366
256
1148.901
0.65412854
257
1038.828
0.15816184
258
858.656
1.84094336
259
4060.811
0.07559426
260
3386.492
0.05494028
261
3338.896
0.14045224
262
3327.029
0.09573237
263
3272.903
0.06353258
264
2943.944
0.00437414
265
1767.660
0.01355952
266
1726.191
0.02172245
267
1683.138
0.02138293
268
1657.368
0.05319899
269
1581.884
0.11274006
270
1506.699
0.01496552
271
1454.574
0.02655178
272
1346.020
0.11080357
273
1336.415
0.12928486
274
1216.853
0.40600958
275
1173.411
0.01669797
276
1029.592
0.28882938
277
919.518
0.17183682
278
739.347
0.01977192
279
661.423
0.61685160
280
3954.873
0.54580391
281
3280.554
0.15569568
282
3232.959
0.01649039
283
3221.092
0.01590497
284
3166.965
0.06970296
285
2838.007
0.03574848
286
1661.722
0.00232598
287
1620.253
0.05393368
288
1577.201
0.20634051
289
1551.430
0.14580340
290
1475.946
0.04875667
291
1400.761
0.34887957
292
1348.636
0.01519081
293
1240.082
0.03919050
294
1230.477
0.15466379
295
1110.915
0.01222389
296
1067.474
0.09642575
297
923.654
0.30781799
298
813.581
0.01264607
299
633.409
0.18771255
300
555.485
1.98330390
301
436.176
0.06033144
302
3918.168
1.33120286
303
3243.848
0.05313328
304
3196.253
0.01484813
305
3184.386
0.06025655
306
3130.260
0.28247301
307
2801.301
0.06250303
308
1625.017
0.02125278
309
1583.548
0.00593853
310
1540.495
0.08847964
311
1514.725
0.43732039
312
1439.241
0.61674223
313
1364.056
0.01194362
314
1311.930
0.16869169
315
1203.377
0.33298525
316
1193.771
0.18327238
317
1074.210
3.97429826
318
1030.768
0.49472899
319
886.949
0.04322519
320
776.875
0.09202513
321
596.704
0.47694191
322
518.779
8.60794890
323
399.470
2.59070961
324
293.533
4.79159755
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY