WebMO Job Summary

236726: C-mercaptoethanol_C1, Import - Gaussian

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 C2H6OS
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -553.310824212 Hartree
ZPE 0.079132 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -553.225823 Hartree
Enthalpy -553.224878 Hartree
Free Energy -553.261183 Hartree
Cv 18.831 cal/mol-K
Entropy 76.408 cal/mol-K
Dipole Moment 2.9180 Debye
Server (0)
CPU time 37068 sec

Geometry Sequence Energies

Step Energy (au)  
0 -553.308665819  
1 -553.310352945  
2 -553.310737479  
3 -553.310809368  
4 -553.310839227  
5 -553.310876176  
6 -553.310906698  
7 -553.310918165  
8 -553.310924646  
9 -553.310926680  
10 -553.310926907  
11 -553.310926948  
12 -553.310926953  
13 -553.310926953  
14 -553.310926953  
15 -553.310926953  
16 -553.310926953  
17 -553.310926953  
18 -553.310926953  
19 -553.310926953  
20 -553.310926953  
21 -553.310926953  
22 -553.310926953  
23 -553.310926953  
24 -553.310926953  
25 -553.310926953  
26 -553.310926953  
27 -553.310926953  
28 -553.310926953  
29 -553.310926953  
30 -553.310926953  
31 -553.310926953  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.04902 0.43526845495
b 3.15682 0.10530018070
c 2.80700 0.09363144152

Partial Charges

Atom Symbol Charge
1 C -0.174038  
2 C -0.078826  
3 S -0.170513  
4 H 0.077192  
5 H 0.130253  
6 H 0.145227  
7 O -0.401525  
8 H 0.266763  
9 H 0.103730  
10 H 0.101736  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 125.7858 46.1488
2 A 131.9714 15.7254
3 A 154.3074 72.0301
4 A 281.8563 3.8429
5 A 459.5610 13.7068
6 A 643.3694 7.3162
7 A 771.8744 5.1753
8 A 920.8184 5.6762
9 A 957.3831 0.9379
10 A 1064.3790 22.1662
11 A 1075.8386 80.7556
12 A 1190.0005 19.6232
13 A 1254.1988 2.1797
14 A 1295.6211 41.8626
15 A 1326.1580 16.8969
16 A 1439.8636 4.5321
17 A 1453.5433 7.5522
18 A 1507.8288 4.7300
19 A 2663.3574 4.4690
20 A 2965.8185 65.3364
21 A 3020.6750 30.3206
22 A 3065.0678 18.9585
23 A 3112.6096 7.6811
24 A 3852.9125 44.5341
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 3697.603 39.92194985
2 2970.137 11.62304332
3 2948.542 15.38829107
4 2888.890 25.23637489
5 2848.632 38.18678863
6 2545.842 5.21201836
7 1462.991 4.16094729
8 1415.759 5.91252365
9 1396.882 4.91132744
10 1297.964 15.73232000
11 1268.205 26.12850155
12 1233.156 5.28669693
13 1158.615 8.79904812
14 1045.463 111.08809139
15 1010.787 2.96617228
16 939.772 1.45861108
17 900.056 3.65879285
18 766.000 4.04527910
19 628.891 6.10189883
20 461.660 10.31683665
21 278.855 6.36765963
22 -18.858 67.45704190
23 126.240 94.93055639
24 69.022 146.81970419
25 7221.279 4.52215527
26 5910.498 0.18383642
27 5769.076 0.51950955
28 5683.503 0.56382493
29 5550.997 0.63121983
30 4980.874 0.29528847
31 2944.457 12.40627819
32 2809.759 2.94418705
33 2753.462 12.88052439
34 2585.887 0.07827027
35 2516.035 0.28584046
36 2464.124 0.00108184
37 2318.155 0.17289908
38 2071.562 0.70679226
39 2017.825 0.11074444
40 1875.123 0.14381466
41 1794.804 0.16317789
42 1530.511 0.19349801
43 1250.887 3.27744644
44 923.941 0.03642292
45 553.817 0.08702763
46 -174.121 15.62150758
47 249.504 0.60059131
48 119.188 5.20076479
49 6965.522 0.00167779
50 6917.980 0.00287008
51 6177.677 0.54139331
52 6873.588 0.06294821
53 6133.285 0.04047389
54 6085.743 0.10057968
55 6818.731 0.07666348
56 6078.428 0.05107865
57 6030.886 0.03600083
58 5986.493 0.34953427
59 6516.270 0.00014694
60 5775.967 0.02173613
61 5728.425 0.00698557
62 5684.032 0.00451576
63 5629.176 0.00300234
64 5360.741 0.01103954
65 4620.438 0.00665904
66 4572.897 0.01518622
67 4528.504 0.67039645
68 4473.647 0.69278355
69 4171.186 0.00093704
70 5306.456 0.00824042
71 4566.153 0.33595938
72 4518.611 0.08370712
73 4474.218 0.01439458
74 4419.362 0.00449459
75 4116.901 0.00304188
76 2961.372 8.10815006
77 5292.776 0.09420654
78 4552.473 0.08366655
79 4504.931 0.05550679
80 4460.539 0.08446622
81 4405.682 0.05667783
82 4103.221 0.00150083
83 2947.692 3.96906165
84 2893.407 0.87226954
85 5179.071 0.00411810
86 4438.768 0.06442262
87 4391.226 0.05984380
88 4346.833 0.11844714
89 4291.976 0.04395172
90 3989.515 0.04508735
91 2833.987 0.02319029
92 2779.701 0.08416950
93 2766.022 0.89291397
94 5148.534 0.63259058
95 4408.231 0.13388171
96 4360.689 0.10807615
97 4316.296 0.06765959
98 4261.440 0.06357703
99 3958.979 0.01222216
100 2803.450 0.34543363
101 2749.164 0.04657722
102 2735.485 0.48771441
103 2621.779 0.03378491
104 5107.111 0.01040740
105 4366.808 0.03099278
106 4319.267 0.01936999
107 4274.874 0.03317352
108 4220.017 0.01691098
109 3917.556 0.01949177
110 2762.028 0.38351506
111 2707.742 0.15041109
112 2694.062 0.40958620
113 2580.357 0.08528139
114 2549.820 0.08237961
115 5042.913 0.07401435
116 4302.610 0.05175365
117 4255.068 0.03277209
118 4210.675 0.06405217
119 4155.819 0.07320380
120 3853.358 0.08402171
121 2697.829 0.07147119
122 2643.544 0.01023363
123 2629.864 0.20716852
124 2516.158 0.00713135
125 2485.622 0.77386430
126 2444.199 0.06008164
127 4928.751 0.12403002
128 4188.448 0.06780989
129 4140.906 0.10577529
130 4096.514 0.28787497
131 4041.657 0.50188140
132 3739.196 0.06394336
133 2583.667 0.02083931
134 2529.382 0.06711435
135 2515.702 0.18893652
136 2401.997 0.01223140
137 2371.460 0.20263334
138 2330.037 0.03906965
139 2265.839 0.00459608
140 4917.292 0.05389483
141 4176.989 0.06857837
142 4129.447 0.10635294
143 4085.054 0.01356795
144 4030.198 0.25883900
145 3727.736 0.05623825
146 2572.208 0.22842092
147 2517.922 0.01439016
148 2504.243 0.28759161
149 2390.537 0.03863181
150 2360.000 0.31389982
151 2318.578 0.07747134
152 2254.379 0.19626541
153 2140.218 0.14540351
154 4810.296 0.03162176
155 4069.993 0.01915237
156 4022.451 0.03120925
157 3978.058 0.07935271
158 3923.202 0.12638534
159 3620.741 0.00658329
160 2465.212 0.00844859
161 2410.926 0.12161901
162 2397.247 0.00740650
163 2283.541 0.24402852
164 2253.004 0.12126597
165 2211.582 0.09475750
166 2147.384 0.07791731
167 2033.222 0.10887367
168 2021.762 0.21146598
169 4773.731 0.01374638
170 4033.428 0.01890128
171 3985.886 0.01690453
172 3941.493 0.12660814
173 3886.637 0.05542355
174 3584.176 0.07733431
175 2428.647 0.05650160
176 2374.362 0.01640465
177 2360.682 0.00160451
178 2246.976 0.00879522
179 2216.439 0.01390187
180 2175.017 0.03985113
181 2110.819 0.00351529
182 1996.657 0.63781089
183 1985.197 0.21310536
184 1878.201 0.03363784
185 4624.787 0.02353983
186 3884.484 0.10200657
187 3836.942 0.05320223
188 3792.549 0.00680001
189 3737.693 0.03092369
190 3435.232 0.02504124
191 2279.703 0.00564622
192 2225.418 0.26057451
193 2211.738 0.01428618
194 2098.032 0.03876410
195 2067.495 0.10241669
196 2026.073 0.00275715
197 1961.875 0.04828158
198 1847.713 0.26398800
199 1836.253 0.03024230
200 1729.257 0.00417486
201 1692.693 0.04093603
202 4496.282 0.00859869
203 3755.979 0.03603717
204 3708.437 0.02708279
205 3664.044 0.05308549
206 3609.188 0.04817533
207 3306.727 0.05730989
208 2151.198 0.00408044
209 2096.913 0.10260233
210 2083.233 0.00676191
211 1969.527 0.09376618
212 1938.990 0.00476644
213 1897.568 0.00833970
214 1833.370 0.03869349
215 1719.208 0.02296804
216 1707.748 0.06399172
217 1600.752 0.05463610
218 1564.188 0.02983337
219 1415.244 0.06046027
220 4312.474 0.09137692
221 3572.171 0.11451238
222 3524.629 0.02359498
223 3480.236 0.16311863
224 3425.380 0.02713642
225 3122.918 0.01378932
226 1967.390 0.02044631
227 1913.104 0.13215837
228 1899.425 0.04332914
229 1785.719 0.00431827
230 1755.182 0.07020205
231 1713.760 0.06032118
232 1649.561 0.10344308
233 1535.400 0.02278350
234 1523.940 0.45158590
235 1416.944 0.01163115
236 1380.379 0.04036464
237 1231.435 0.07040528
238 1102.930 1.30552378
239 4134.769 0.09240013
240 3394.466 0.06611571
241 3346.924 0.00865550
242 3302.531 0.30388570
243 3247.675 0.19882376
244 2945.214 0.00427779
245 1789.685 0.00376825
246 1735.400 0.03183960
247 1721.720 0.01806481
248 1608.014 0.14677978
249 1577.477 0.07581104
250 1536.055 0.09681072
251 1471.857 0.05450095
252 1357.695 0.17137242
253 1346.235 0.25151962
254 1239.239 0.48869569
255 1202.675 0.70018706
256 1053.731 2.31206236
257 925.226 0.10355836
258 741.417 0.05817301
259 4007.220 2.40475454
260 3266.917 0.05488802
261 3219.375 0.00935052
262 3174.982 0.04321019
263 3120.126 0.13115327
264 2817.665 0.15649139
265 1662.136 0.04346582
266 1607.851 0.01097675
267 1594.171 0.01824694
268 1480.465 0.02979093
269 1449.928 0.46549842
270 1408.506 1.98576589
271 1344.308 0.21515700
272 1230.146 0.08212864
273 1218.686 3.11277763
274 1111.690 0.65783001
275 1075.126 0.72561921
276 926.182 0.61566565
277 797.677 0.41353230
278 613.868 0.06040170
279 436.164 0.49712672
280 3984.884 0.25881348
281 3244.581 0.04296407
282 3197.039 0.00370779
283 3152.646 0.13286086
284 3097.790 0.13790112
285 2795.329 0.01971098
286 1639.800 0.00801673
287 1585.515 0.00372555
288 1571.835 0.02472706
289 1458.129 0.11149854
290 1427.592 0.14856489
291 1386.170 0.43173444
292 1321.972 0.95123189
293 1207.810 0.07890642
294 1196.350 0.49100052
295 1089.354 0.16032868
296 1052.790 0.24109629
297 903.846 0.08466837
298 775.341 0.41441380
299 591.532 0.31673696
300 413.828 0.33164638
301 286.279 2.07879080
302 3978.698 2.01923261
303 3238.395 0.20040133
304 3190.854 0.01576215
305 3146.461 0.11268000
306 3091.604 0.10204351
307 2789.143 0.23031890
308 1633.615 0.02071225
309 1579.329 0.04623596
310 1565.649 0.11574037
311 1451.944 0.02948970
312 1421.407 0.39526594
313 1379.985 1.77522763
314 1315.786 1.54130337
315 1201.624 0.34048060
316 1190.165 0.26379312
317 1083.169 0.92746963
318 1046.604 1.81683071
319 897.660 0.13632970
320 769.155 0.08459195
321 585.347 0.14676098
322 407.642 1.08306746
323 280.093 10.40340751
324 257.757 4.07050742
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN