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	hartrees
Energy at 0K	-553.169239
Energy at 298.15K	-553.176147
HF Energy	-553.169239
Nuclear repulsion energy	182.978639

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'	3199	3045	1.89	100.95	0.72	0.84
2	A'	3189	3035	7.21	105.17	0.75	0.86
3	A'	3078	2929	7.27	274.48	0.00	0.00
4	A'	1483	1411	27.84	1.48	0.65	0.79
5	A'	1462	1391	5.88	14.18	0.69	0.82
6	A'	1360	1294	11.96	3.24	0.03	0.06
7	A'	1099	1046	151.40	11.04	0.47	0.64
8	A'	1038	988	18.25	1.54	0.70	0.82
9	A'	972	925	12.31	3.52	0.75	0.86
10	A'	667	635	7.64	28.90	0.16	0.28
11	A'	367	349	8.57	1.78	0.19	0.32
12	A'	285	271	0.43	2.77	0.73	0.85
13	A'	230	219	0.40	0.10	0.74	0.85
14	A"	3199	3045	0.44	44.82	0.75	0.86
15	A"	3186	3033	0.06	10.22	0.75	0.86
16	A"	3076	2928	4.57	0.69	0.75	0.86
17	A"	1465	1394	0.05	17.02	0.75	0.86
18	A"	1447	1377	13.36	1.51	0.75	0.86
19	A"	1337	1272	3.92	0.10	0.75	0.86
20	A"	944	898	7.29	1.67	0.75	0.86
21	A"	904	861	2.29	0.02	0.75	0.86
22	A"	698	665	18.22	19.31	0.75	0.86
23	A"	311	296	9.20	4.87	0.75	0.86
24	A"	181	172	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.424	0.000
O2	-1.098	1.084	0.000
C3	0.259	-0.785	1.355
C4	0.259	-0.785	-1.355
H5	1.180	-1.371	1.332
H6	1.180	-1.371	-1.332
H7	0.206	-0.220	2.286
H8	0.206	-0.220	-2.286
H9	-0.619	-1.428	1.267
H10	-0.619	-1.428	-1.267

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5090	1.8159	1.8159	2.4179	2.4179	2.3754	2.3754	2.4091	2.4091
O2	1.5090		2.6778	2.6778	3.6047	3.6047	2.9367	2.9367	2.8534	2.8534
C3	1.8159	2.6778		2.7104	1.0923	2.9008	1.0903	3.6852	1.0920	2.8387
C4	1.8159	2.6778	2.7104		2.9008	1.0923	3.6852	1.0903	2.8387	1.0920
H5	2.4179	3.6047	1.0923	2.9008		2.6644	1.7850	3.9201	1.8016	3.1615
H6	2.4179	3.6047	2.9008	1.0923	2.6644		3.9201	1.7850	3.1615	1.8016
H7	2.3754	2.9367	1.0903	3.6852	1.7850	3.9201		4.5719	1.7831	3.8420
H8	2.3754	2.9367	3.6852	1.0903	3.9201	1.7850	4.5719		3.8420	1.7831
H9	2.4091	2.8534	1.0920	2.8387	1.8016	3.1615	1.7831	3.8420		2.5332
H10	2.4091	2.8534	2.8387	1.0920	3.1615	1.8016	3.8420	1.7831	2.5332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.982	S1	C3	H7	106.975
S1	C3	H9	109.343	S1	C4	H6	109.982
S1	C4	H8	106.975	S1	C4	H10	109.343
O2	S1	C3	106.932	O2	S1	C4	106.932
C3	S1	C4	96.538	H5	C3	H7	109.733
H5	C3	H9	111.136	H6	C4	H8	109.733
H6	C4	H10	111.136	H7	C3	H9	109.579
H8	C4	H10	109.579

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

using model chemistry: mPW1PW91/6-31+G**

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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Number	Element	Mulliken
1	S	0.688
2	O	-0.685
3	C	-0.625
4	C	-0.625
5	H	0.191
6	H	0.191
7	H	0.219
8	H	0.219
9	H	0.212
10	H	0.212

	x	y	z	Total
	2.811	-3.415	0.000	4.423
CHELPG
AIM
ESP

	x	y	z
x	6.688	-0.875	0.000
y	-0.875	7.270	0.000
z	0.000	0.000	7.807

<r²>	102.613
(<r²>)^1/2	10.130

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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