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	hartrees
Energy at 0K	-553.063256
Energy at 298.15K	-553.070180
HF Energy	-552.772428
Nuclear repulsion energy	183.506005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3168	3039	2.49	87.79	0.70	0.82
2	A'	3159	3030	8.39	90.53	0.75	0.86
3	A'	3063	2938	7.86	320.24	0.00	0.00
4	A'	1493	1432	17.06	0.84	0.70	0.83
5	A'	1471	1411	4.45	8.03	0.70	0.82
6	A'	1346	1291	8.57	4.10	0.04	0.08
7	A'	1084	1040	131.06	14.44	0.36	0.53
8	A'	1034	992	14.99	0.42	0.75	0.86
9	A'	962	923	10.65	1.37	0.63	0.77
10	A'	653	627	8.08	32.06	0.11	0.20
11	A'	368	353	6.83	2.07	0.20	0.34
12	A'	284	272	0.33	3.20	0.72	0.84
13	A'	233	223	0.29	0.08	0.63	0.78
14	A"	3167	3038	1.00	35.08	0.75	0.86
15	A"	3154	3026	0.05	10.27	0.75	0.86
16	A"	3061	2937	3.57	1.41	0.75	0.86
17	A"	1474	1414	0.01	8.47	0.75	0.86
18	A"	1457	1398	8.70	0.66	0.75	0.86
19	A"	1325	1271	1.10	0.86	0.75	0.86
20	A"	937	899	6.52	0.47	0.75	0.86
21	A"	901	864	1.93	0.23	0.75	0.86
22	A"	681	653	14.98	15.70	0.75	0.86
23	A"	316	303	8.34	3.95	0.75	0.86
24	A"	183	175	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.429	0.000
O2	-1.104	1.064	0.000
C3	0.261	-0.782	1.352
C4	0.261	-0.782	-1.352
H5	1.177	-1.367	1.321
H6	1.177	-1.367	-1.321
H7	0.210	-0.216	2.277
H8	0.210	-0.216	-2.277
H9	-0.619	-1.413	1.249
H10	-0.619	-1.413	-1.249

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5053	1.8151	1.8151	2.4103	2.4103	2.3674	2.3674	2.3930	2.3930
O2	1.5053		2.6642	2.6642	3.5856	3.5856	2.9241	2.9241	2.8160	2.8160
C3	1.8151	2.6642		2.7044	1.0876	2.8854	1.0856	3.6737	1.0872	2.8178
C4	1.8151	2.6642	2.7044		2.8854	1.0876	3.6737	1.0856	2.8178	1.0872
H5	2.4103	3.5856	1.0876	2.8854		2.6411	1.7820	3.8993	1.7974	3.1354
H6	2.4103	3.5856	2.8854	1.0876	2.6411		3.8993	1.7820	3.1354	1.7974
H7	2.3674	2.9241	1.0856	3.6737	1.7820	3.8993		4.5546	1.7819	3.8153
H8	2.3674	2.9241	3.6737	1.0856	3.8993	1.7820	4.5546		3.8153	1.7819
H9	2.3930	2.8160	1.0872	2.8178	1.7974	3.1354	1.7819	3.8153		2.4989
H10	2.3930	2.8160	2.8178	1.0872	3.1354	1.7974	3.8153	1.7819	2.4989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.718	S1	C3	H7	106.683
S1	C3	H9	108.464	S1	C4	H6	109.718
S1	C4	H8	106.683	S1	C4	H10	108.464
O2	S1	C3	106.336	O2	S1	C4	106.336
C3	S1	C4	96.311	H5	C3	H7	110.171
H5	C3	H9	111.484	H6	C4	H8	110.171
H6	C4	H10	111.484	H7	C3	H9	110.187
H8	C4	H10	110.187

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)