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	hartrees
Energy at 0K	-552.926590
Energy at 298.15K	-552.933377
HF Energy	-552.699516
Nuclear repulsion energy	181.037957

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'	3183	3062	2.85	88.04	0.70	0.82
2	A'	3170	3049	9.59	93.86	0.75	0.86
3	A'	3057	2940	9.80	320.52	0.00	0.00
4	A'	1458	1402	17.10	0.72	0.68	0.81
5	A'	1435	1380	3.87	8.51	0.71	0.83
6	A'	1314	1264	6.02	4.61	0.04	0.07
7	A'	1028	989	111.75	11.21	0.36	0.52
8	A'	1017	978	13.38	0.34	0.64	0.78
9	A'	939	903	18.03	2.18	0.66	0.80
10	A'	640	616	7.65	36.54	0.11	0.20
11	A'	352	339	6.81	2.10	0.21	0.35
12	A'	276	265	0.46	3.60	0.74	0.85
13	A'	219	210	0.32	0.09	0.67	0.80
14	A"	3183	3061	1.19	35.27	0.75	0.86
15	A"	3167	3046	0.04	11.22	0.75	0.86
16	A"	3055	2939	4.69	1.75	0.75	0.86
17	A"	1438	1383	0.00	9.17	0.75	0.86
18	A"	1421	1367	8.27	0.56	0.75	0.86
19	A"	1291	1242	0.30	0.93	0.75	0.86
20	A"	920	885	4.59	0.54	0.75	0.86
21	A"	884	850	1.48	0.19	0.75	0.86
22	A"	669	643	12.83	18.34	0.75	0.86
23	A"	303	291	8.60	4.45	0.75	0.86
24	A"	164	158	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.433	0.000
O2	-1.137	1.069	0.000
C3	0.268	-0.788	1.366
C4	0.268	-0.788	-1.366
H5	1.199	-1.369	1.339
H6	1.199	-1.369	-1.339
H7	0.206	-0.213	2.296
H8	0.206	-0.213	-2.296
H9	-0.614	-1.430	1.257
H10	-0.614	-1.430	-1.257

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5430	1.8323	1.8323	2.4307	2.4307	2.3861	2.3861	2.4139	2.4139
O2	1.5430		2.7004	2.7004	3.6331	3.6331	2.9531	2.9531	2.8456	2.8456
C3	1.8323	2.7004		2.7329	1.0977	2.9199	1.0953	3.7083	1.0968	2.8411
C4	1.8323	2.7004	2.7329		2.9199	1.0977	3.7083	1.0953	2.8411	1.0968
H5	2.4307	3.6331	1.0977	2.9199		2.6789	1.7999	3.9425	1.8161	3.1672
H6	2.4307	3.6331	2.9199	1.0977	2.6789		3.9425	1.7999	3.1672	1.8161
H7	2.3861	2.9531	1.0953	3.7083	1.7999	3.9425		4.5927	1.7988	3.8443
H8	2.3861	2.9531	3.7083	1.0953	3.9425	1.7999	4.5927		3.8443	1.7988
H9	2.4139	2.8456	1.0968	2.8411	1.8161	3.1672	1.7988	3.8443		2.5134
H10	2.4139	2.8456	2.8411	1.0968	3.1672	1.8161	3.8443	1.7988	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.549	S1	C3	H7	106.450
S1	C3	H9	108.372	S1	C4	H6	109.549
S1	C4	H8	106.450	S1	C4	H10	108.372
O2	S1	C3	105.949	O2	S1	C4	105.949
C3	S1	C4	96.449	H5	C3	H7	110.326
H5	C3	H9	111.700	H6	C4	H8	110.326
H6	C4	H10	111.700	H7	C3	H9	110.283
H8	C4	H10	110.283

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

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

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-pVDZ

States and conformations

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