WebMO Job Summary

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	-553.315867014 Hartree
ZPE	0.080042 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.230548 Hartree
Enthalpy	-553.229604 Hartree
Free Energy	-553.264307 Hartree
Cv	18.095 cal/mol-K
Entropy	73.038 cal/mol-K
Dipole Moment	1.9910 Debye
Server	(0)
CPU time	23946.9 sec

Step	Energy (au)
0	-553.315959815
1	-553.315959883
2	-553.315959893
3	-553.315959896
4	-553.315959897
5	-553.315959897
6	-553.315959897
7	-553.315959897
8	-553.315959897
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.14139	0.40499317698
b	3.40453	0.11356289690
c	2.91819	0.09734034070

Atom	Symbol	Charge
1	C	-0.115041
2	C	-0.166372
3	S	-0.180838
4	H	0.091768
5	H	0.134668
6	H	0.149569
7	O	-0.399772
8	H	0.270714
9	H	0.102965
10	H	0.112339

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	150.6891	5.5927
2	A	246.0787	13.0614
3	A	273.7206	0.8535
4	A	446.9035	93.8550
5	A	485.4896	34.2715
6	A	636.6678	7.7868
7	A	790.0183	0.5003
8	A	892.4245	2.3771
9	A	931.2309	22.2554
10	A	1079.5468	95.1645
11	A	1090.0633	10.0029
12	A	1201.0374	25.8592
13	A	1221.3658	1.3921
14	A	1313.2648	16.3984
15	A	1373.7311	7.7337
16	A	1421.7958	57.3686
17	A	1459.5804	10.9721
18	A	1505.2174	1.7545
19	A	2657.4051	2.4248
20	A	2978.1449	54.8541
21	A	3052.8726	3.5429
22	A	3065.4090	36.1867
23	A	3109.3740	9.4081
24	A	3752.4384	43.5303
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3570.975	39.97303967
2	2967.186	13.11205986
3	2961.810	21.10159431
4	2908.800	25.02242818
5	2838.967	39.10345185
6	2531.626	3.22370388
7	1464.321	1.54394158
8	1420.129	4.93900858
9	1392.244	56.78683560
10	1337.429	0.46785737
11	1283.494	13.65566311
12	1193.421	1.77416319
13	1175.462	21.36343815
14	1067.516	9.99186669
15	1045.616	66.78762901
16	917.778	9.22435252
17	875.668	1.32176512
18	777.835	0.45608959
19	625.703	4.72196551
20	514.688	1.10862329
21	366.635	113.42730315
22	277.470	2.93421885
23	191.636	14.74913215
24	138.713	2.34561027
25	6956.187	2.25775597
26	5889.501	0.37343609
27	5852.679	0.07493037
28	5780.432	0.94319834
29	5587.277	0.33658000
30	4952.861	0.26937752
31	2929.052	9.63526742
32	2822.587	1.31355209
33	2756.075	1.98751303
34	2666.300	1.40352888
35	2559.978	0.09859869
36	2382.453	0.03882807
37	2347.328	0.03240653
38	2132.707	0.06270935
39	2082.552	1.01375532
40	1823.961	0.20010759
41	1753.188	0.06550257
42	1553.319	0.07637559
43	1238.819	0.97244135
44	939.486	0.51698376
45	784.226	7.01663781
46	538.990	0.02403094
47	335.909	3.06260495
48	292.632	0.17521989
49	6861.812	0.00250336
50	6817.847	0.02052899
51	6174.783	0.18128294
52	6805.311	0.01468828
53	6162.247	0.47382069
54	6118.282	0.36521601
55	6730.583	0.03146717
56	6087.519	0.03934935
57	6043.554	0.20602575
58	6031.018	0.02274717
59	6409.844	0.00187146
60	5766.779	0.02115925
61	5722.814	0.00081250
62	5710.278	0.00540650
63	5635.550	0.00928478
64	5257.656	0.03003788
65	4614.591	0.00470690
66	4570.626	0.31271123
67	4558.090	0.30463654
68	4483.362	0.46084827
69	4162.622	0.00511813
70	5212.019	0.02718526
71	4568.954	0.40178033
72	4524.989	0.04136244
73	4512.453	0.09310614
74	4437.725	0.01920679
75	4116.985	0.00437215
76	2964.798	2.36566159
77	5174.234	0.84013172
78	4531.170	0.08433813
79	4487.205	0.01976391
80	4474.668	0.04275001
81	4399.941	0.04754179
82	4079.201	0.00654374
83	2927.013	2.73039215
84	2881.376	0.02889208
85	5126.169	0.90690275
86	4483.105	0.05194276
87	4439.140	0.03072159
88	4426.604	0.02846151
89	4351.876	0.05321400
90	4031.136	0.00061320
91	2878.948	0.26561322
92	2833.311	0.02944544
93	2795.527	1.54349103
94	5065.703	0.19623488
95	4422.639	0.06373646
96	4378.674	0.00834907
97	4366.137	0.03030408
98	4291.410	0.16151328
99	3970.670	0.03875748
100	2818.482	0.24051795
101	2772.845	0.13234761
102	2735.061	0.02626437
103	2686.996	0.09119650
104	4973.804	0.03260439
105	4330.740	0.06244364
106	4286.775	0.02698409
107	4274.238	0.05804816
108	4199.511	0.15065821
109	3878.771	0.05425090
110	2726.583	0.04249584
111	2680.946	0.02745198
112	2643.162	0.06623166
113	2595.097	0.02673292
114	2534.631	0.01974894
115	4953.476	0.86020972
116	4310.411	0.05383766
117	4266.446	0.07060304
118	4253.910	0.09834036
119	4179.182	0.02461972
120	3858.443	0.03714838
121	2706.255	0.02269243
122	2660.618	0.03862811
123	2622.833	0.08701830
124	2574.769	0.23315497
125	2514.302	0.15124966
126	2422.403	0.00835319
127	4842.502	0.11312849
128	4199.437	0.21035778
129	4155.472	0.07667054
130	4142.936	0.13193372
131	4068.208	0.21550843
132	3747.468	0.04070651
133	2595.281	0.03316341
134	2549.644	0.07612371
135	2511.859	0.02650510
136	2463.794	0.07050737
137	2403.328	0.01494051
138	2311.429	0.05347993
139	2291.101	0.00835452
140	4831.985	0.00576949
141	4188.921	0.02427195
142	4144.956	0.09726821
143	4132.419	0.04064332
144	4057.692	0.37205065
145	3736.952	0.01146076
146	2584.764	0.07141091
147	2539.127	0.01782978
148	2501.343	0.43415534
149	2453.278	0.08474801
150	2392.812	0.06536909
151	2300.913	0.09330622
152	2280.584	0.04321710
153	2169.610	0.10333055
154	4683.669	0.13443884
155	4040.605	0.01464860
156	3996.640	0.02960497
157	3984.103	0.05318215
158	3909.376	0.09067725
159	3588.636	0.00626863
160	2436.448	0.07433512
161	2390.811	0.06562126
162	2353.027	0.05368885
163	2304.962	0.05216454
164	2244.496	0.29069290
165	2152.597	0.00791069
166	2132.268	0.10578110
167	2021.294	0.03575126
168	2010.778	0.22062803
169	4644.863	0.02980083
170	4001.799	0.02763229
171	3957.834	0.01209270
172	3945.297	0.02007609
173	3870.569	0.11315746
174	3549.830	0.08315459
175	2397.642	0.02176715
176	2352.005	0.05867182
177	2314.220	0.04334232
178	2266.156	0.02513617
179	2205.689	0.00408079
180	2113.790	0.00823051
181	2093.462	0.02711990
182	1982.488	0.00816969
183	1971.971	0.49659045
184	1823.655	0.03942649
185	4542.457	0.01622944
186	3899.392	0.08753548
187	3855.427	0.04681341
188	3842.891	0.04719465
189	3768.163	0.03833354
190	3447.423	0.03975748
191	2295.236	0.00081648
192	2249.599	0.21768072
193	2211.814	0.03189417
194	2163.749	0.01892348
195	2103.283	0.01087516
196	2011.384	0.02554740
197	1991.056	0.00567147
198	1880.082	0.01363453
199	1869.565	0.20040199
200	1721.249	0.00563990
201	1682.443	0.00921121
202	4389.106	0.00566648
203	3746.042	0.03430652
204	3702.077	0.04818021
205	3689.540	0.00598365
206	3614.813	0.03828331
207	3294.073	0.06548553
208	2141.885	0.01032194
209	2096.248	0.10075015
210	2058.464	0.01389412
211	2010.399	0.00320337
212	1949.933	0.14350144
213	1858.034	0.01525264
214	1837.705	0.05525370
215	1726.731	0.07467168
216	1716.215	0.00715815
217	1567.899	0.05832822
218	1529.092	0.07588444
219	1426.686	0.49258404
220	4237.928	0.05256007
221	3594.864	0.12042954
222	3550.899	0.04827609
223	3538.362	0.05406267
224	3463.635	0.06942365
225	3142.895	0.02153621
226	1990.707	0.01392749
227	1945.070	0.09574014
228	1907.285	0.07011230
229	1859.221	0.05331647
230	1798.754	0.03813665
231	1706.855	0.04747149
232	1686.527	0.00364038
233	1575.553	0.03560303
234	1565.036	0.03275191
235	1416.720	0.93668944
236	1377.914	0.19844539
237	1275.508	0.02426208
238	1122.157	0.07705168
239	4199.342	1.54081457
240	3556.277	0.00231785
241	3512.312	0.04075296
242	3499.776	0.00560037
243	3425.048	0.03688189
244	3104.309	0.05079810
245	1952.121	0.02267292
246	1906.484	0.00389440
247	1868.699	0.10110629
248	1820.635	0.30709358
249	1760.168	0.01261562
250	1668.269	0.14880149
251	1647.941	0.65194185
252	1536.967	1.00193853
253	1526.450	0.34413748
254	1378.134	2.02308115
255	1339.328	0.17430281
256	1236.922	0.02428714
257	1083.571	20.25948885
258	932.393	5.29710329
259	4026.159	0.03120150
260	3383.095	0.05608331
261	3339.130	0.12130491
262	3326.593	0.09648779
263	3251.866	0.14258411
264	2931.126	0.01159314
265	1778.938	0.01006312
266	1733.301	0.01641883
267	1695.516	0.04067543
268	1647.452	0.07481862
269	1586.985	0.11672974
270	1495.086	0.00258674
271	1474.758	0.11125390
272	1363.784	0.50557524
273	1353.267	0.04946310
274	1204.951	8.04026164
275	1166.145	0.03088598
276	1063.739	0.22108965
277	910.388	1.63914838
278	759.210	0.03595954
279	720.624	0.42930403
280	3998.517	0.19490298
281	3355.453	0.06086533
282	3311.488	0.00496519
283	3298.951	0.01000773
284	3224.224	0.05680177
285	2903.484	0.08662542
286	1751.296	0.01514975
287	1705.659	0.03029637
288	1667.874	0.09635217
289	1619.810	0.00439497
290	1559.343	0.07198106
291	1467.444	3.75277796
292	1447.116	0.34894731
293	1336.142	0.29175644
294	1325.625	0.26122983
295	1177.310	0.14848083
296	1138.503	0.51351301
297	1036.097	0.02301595
298	882.746	1.02431323
299	731.568	0.61044855
300	692.982	1.24768979
301	519.799	0.10277579
302	3903.128	0.87611667
303	3260.063	0.01142235
304	3216.098	0.01877992
305	3203.562	0.05799615
306	3128.834	0.19034274
307	2808.094	0.00387406
308	1655.906	0.01174525
309	1610.269	0.01634269
310	1572.485	0.09471503
311	1524.420	0.29106297
312	1463.954	3.39965262
313	1372.055	0.06759740
314	1351.727	0.38737214
315	1240.752	0.04614569
316	1230.236	0.38585809
317	1081.920	11.93156763
318	1043.114	0.07667234
319	940.707	7.09927042
320	787.357	0.05086181
321	636.179	2.42924248
322	597.593	1.19714626
323	424.410	6.18326420
324	396.768	0.75610070
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)