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	hartrees
Energy at 0K	-553.065201
Energy at 298.15K
HF Energy	-552.772737
Nuclear repulsion energy	183.519879

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	3168	2.45	87.63	0.70	0.82
2	A'	3158	3158	8.41	90.28	0.75	0.86
3	A'	3064	3064	7.88	319.72	0.00	0.00
4	A'	1492	1492	17.05	0.87	0.70	0.82
5	A'	1470	1470	4.51	8.12	0.70	0.82
6	A'	1345	1345	8.64	4.08	0.04	0.08
7	A'	1084	1084	131.24	14.56	0.34	0.51
8	A'	1034	1034	14.57	0.43	0.75	0.86
9	A'	961	961	10.49	1.31	0.64	0.78
10	A'	654	654	8.08	32.07	0.11	0.20
11	A'	368	368	6.77	2.13	0.20	0.33
12	A'	284	284	0.34	3.16	0.72	0.84
13	A'	232	232	0.30	0.09	0.62	0.76
14	A"	3167	3167	1.00	35.04	0.75	0.86
15	A"	3154	3154	0.05	10.23	0.75	0.86
16	A"	3062	3062	3.53	1.48	0.75	0.86
17	A"	1473	1473	0.02	8.38	0.75	0.86
18	A"	1456	1456	8.70	0.75	0.75	0.86
19	A"	1324	1324	1.11	0.87	0.75	0.86
20	A"	935	935	6.71	0.51	0.75	0.86
21	A"	900	900	1.81	0.22	0.75	0.86
22	A"	681	681	14.88	15.70	0.75	0.86
23	A"	315	315	8.33	3.93	0.75	0.86
24	A"	182	182	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	0.209	-0.216	2.277
H8	0.209	-0.216	-2.277
H9	-0.618	-1.413	1.249
H10	-0.618	-1.413	-1.249

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5053	1.8149	1.8149	2.4102	2.4102	2.3671	2.3671	2.3928	2.3928
O2	1.5053		2.6641	2.6641	3.5856	3.5856	2.9234	2.9234	2.8164	2.8164
C3	1.8149	2.6641		2.7043	1.0875	2.8860	1.0855	3.6734	1.0871	2.8174
C4	1.8149	2.6641	2.7043		2.8860	1.0875	3.6734	1.0855	2.8174	1.0871
H5	2.4102	3.5856	1.0875	2.8860		2.6426	1.7818	3.8999	1.7973	3.1356
H6	2.4102	3.5856	2.8860	1.0875	2.6426		3.8999	1.7818	3.1356	1.7973
H7	2.3671	2.9234	1.0855	3.6734	1.7818	3.8999		4.5540	1.7817	3.8146
H8	2.3671	2.9234	3.6734	1.0855	3.8999	1.7818	4.5540		3.8146	1.7817
H9	2.3928	2.8164	1.0871	2.8174	1.7973	3.1356	1.7817	3.8146		2.4982
H10	2.3928	2.8164	2.8174	1.0871	3.1356	1.7973	3.8146	1.7817	2.4982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.730	S1	C3	H7	106.678
S1	C3	H9	108.470	S1	C4	H6	109.730
S1	C4	H8	106.678	S1	C4	H10	108.470
O2	S1	C3	106.345	O2	S1	C4	106.345
C3	S1	C4	96.324	H5	C3	H7	110.163
H5	C3	H9	111.481	H6	C4	H8	110.163
H6	C4	H10	111.481	H7	C3	H9	110.186
H8	C4	H10	110.186

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

using model chemistry: B2PLYP=FULLultrafine/daug-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=FULLultrafine/daug-cc-pVTZ

States and conformations

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