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	hartrees
Energy at 0K	-552.925744
Energy at 298.15K	-552.932553
HF Energy	-552.925744
Nuclear repulsion energy	182.047510

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'	3187	3066	2.31	89.32	0.70	0.82
2	A'	3174	3054	7.90	93.67	0.75	0.86
3	A'	3056	2940	7.75	329.39	0.00	0.00
4	A'	1440	1386	18.72	0.72	0.69	0.82
5	A'	1417	1363	4.31	8.58	0.70	0.82
6	A'	1301	1252	8.82	2.85	0.05	0.10
7	A'	1057	1017	126.15	11.28	0.41	0.58
8	A'	1010	972	13.93	0.34	0.68	0.81
9	A'	939	904	8.45	1.26	0.74	0.85
10	A'	659	634	6.84	29.67	0.12	0.21
11	A'	354	340	6.64	1.75	0.21	0.35
12	A'	277	266	0.59	3.33	0.72	0.84
13	A'	219	210	0.32	0.09	0.67	0.80
14	A"	3186	3066	0.63	36.79	0.75	0.86
15	A"	3172	3052	0.04	11.41	0.75	0.86
16	A"	3054	2939	3.50	1.87	0.75	0.86
17	A"	1419	1365	0.00	9.09	0.75	0.86
18	A"	1402	1349	9.34	0.56	0.75	0.86
19	A"	1277	1229	1.44	0.46	0.75	0.86
20	A"	914	880	6.58	0.61	0.75	0.86
21	A"	874	841	2.29	0.14	0.75	0.86
22	A"	686	660	12.43	15.02	0.75	0.86
23	A"	306	295	8.95	3.88	0.75	0.86
24	A"	166	160	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.266	0.427	0.000
O2	-1.126	1.065	0.000
C3	0.266	-0.781	1.361
C4	0.266	-0.781	-1.361
H5	1.197	-1.361	1.339
H6	1.197	-1.361	-1.339
H7	0.204	-0.202	2.289
H8	0.204	-0.202	-2.289
H9	-0.615	-1.426	1.258
H10	-0.615	-1.426	-1.258

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5315	1.8195	1.8195	2.4202	2.4202	2.3742	2.3742	2.4065	2.4065
O2	1.5315		2.6828	2.6828	3.6164	3.6164	2.9346	2.9346	2.8369	2.8369
C3	1.8195	2.6828		2.7218	1.0977	2.9141	1.0954	3.6958	1.0970	2.8371
C4	1.8195	2.6828	2.7218		2.9141	1.0977	3.6958	1.0954	2.8371	1.0970
H5	2.4202	3.6164	1.0977	2.9141		2.6773	1.7983	3.9356	1.8154	3.1670
H6	2.4202	3.6164	2.9141	1.0977	2.6773		3.9356	1.7983	3.1670	1.8154
H7	2.3742	2.9346	1.0954	3.6958	1.7983	3.9356		4.5773	1.7982	3.8401
H8	2.3742	2.9346	3.6958	1.0954	3.9356	1.7983	4.5773		3.8401	1.7982
H9	2.4065	2.8369	1.0970	2.8371	1.8154	3.1670	1.7982	3.8401		2.5151
H10	2.4065	2.8369	2.8371	1.0970	3.1670	1.8154	3.8401	1.7982	2.5151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.625	S1	C3	H7	106.411
S1	C3	H9	108.660	S1	C4	H6	109.625
S1	C4	H8	106.411	S1	C4	H10	108.660
O2	S1	C3	106.054	O2	S1	C4	106.054
C3	S1	C4	96.826	H5	C3	H7	110.165
H5	C3	H9	111.625	H6	C4	H8	110.165
H6	C4	H10	111.625	H7	C3	H9	110.205
H8	C4	H10	110.205

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	S	0.887
2	O	-0.903
3	C	0.284
4	C	0.284
5	H	-0.086
6	H	-0.086
7	H	-0.105
8	H	-0.105
9	H	-0.085
10	H	-0.085

	x	y	z	Total
	2.739	-3.320	0.000	4.304
CHELPG
AIM
ESP

	x	y	z
x	7.394	-0.788	0.000
y	-0.788	8.024	0.000
z	0.000	0.000	8.739

<r²>	103.027
(<r²>)^1/2	10.150

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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