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	hartrees
Energy at 0K	-552.899009
Energy at 298.15K	-552.905795
HF Energy	-552.899009
Nuclear repulsion energy	182.259906

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'	3189	3067	1.90	108.57	0.71	0.83
2	A'	3182	3061	6.20	108.05	0.74	0.85
3	A'	3058	2941	7.65	261.56	0.00	0.00
4	A'	1445	1390	18.38	2.20	0.75	0.86
5	A'	1421	1367	5.50	20.37	0.71	0.83
6	A'	1303	1253	9.19	0.48	0.37	0.54
7	A'	1086	1045	109.01	7.40	0.48	0.65
8	A'	1008	970	16.58	2.81	0.47	0.64
9	A'	939	903	6.09	4.49	0.74	0.85
10	A'	653	628	8.77	24.86	0.11	0.20
11	A'	354	341	6.57	1.69	0.44	0.61
12	A'	277	266	0.72	2.48	0.72	0.84
13	A'	219	211	1.04	0.05	0.23	0.37
14	A"	3188	3067	0.37	47.20	0.75	0.86
15	A"	3180	3059	0.01	9.62	0.75	0.86
16	A"	3057	2940	4.95	0.40	0.75	0.86
17	A"	1426	1372	0.07	25.85	0.75	0.86
18	A"	1406	1352	9.35	2.71	0.75	0.86
19	A"	1277	1229	1.23	0.17	0.75	0.86
20	A"	905	871	6.15	3.05	0.75	0.86
21	A"	872	838	3.21	0.25	0.75	0.86
22	A"	677	652	19.97	14.11	0.75	0.86
23	A"	300	289	8.91	3.79	0.75	0.86
24	A"	166	160	0.00	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.432	0.000
O2	-1.119	1.063	0.000
C3	0.265	-0.784	1.357
C4	0.265	-0.784	-1.357
H5	1.187	-1.384	1.342
H6	1.187	-1.384	-1.342
H7	0.205	-0.206	2.289
H8	0.205	-0.206	-2.289
H9	-0.630	-1.414	1.253
H10	-0.630	-1.414	-1.253

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5214	1.8219	1.8219	2.4387	2.4387	2.3771	2.3771	2.4038	2.4038
O2	1.5214		2.6774	2.6774	3.6202	3.6202	2.9331	2.9331	2.8184	2.8184
C3	1.8219	2.6774		2.7137	1.0998	2.9146	1.0982	3.6918	1.0997	2.8301
C4	1.8219	2.6774	2.7137		2.9146	1.0998	3.6918	1.0982	2.8301	1.0997
H5	2.4387	3.6202	1.0998	2.9146		2.6846	1.8020	3.9417	1.8196	3.1683
H6	2.4387	3.6202	2.9146	1.0998	2.6846		3.9417	1.8020	3.1683	1.8196
H7	2.3771	2.9331	1.0982	3.6918	1.8020	3.9417		4.5780	1.7967	3.8340
H8	2.3771	2.9331	3.6918	1.0982	3.9417	1.8020	4.5780		3.8340	1.7967
H9	2.4038	2.8184	1.0997	2.8301	1.8196	3.1683	1.7967	3.8340		2.5058
H10	2.4038	2.8184	2.8301	1.0997	3.1683	1.8196	3.8340	1.7967	2.5058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.732	S1	C3	H7	106.334
S1	C3	H9	108.171	S1	C4	H6	110.732
S1	C4	H8	106.334	S1	C4	H10	108.171
O2	S1	C3	106.071	O2	S1	C4	106.071
C3	S1	C4	96.279	H5	C3	H7	110.134
H5	C3	H9	111.642	H6	C4	H8	110.134
H6	C4	H10	111.642	H7	C3	H9	109.669
H8	C4	H10	109.669

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

using model chemistry: HSEh1PBE/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	0.487
2	O	-0.554
3	C	-0.210
4	C	-0.210
5	H	0.068
6	H	0.068
7	H	0.090
8	H	0.090
9	H	0.084
10	H	0.084

	x	y	z	Total
	2.600	-2.907	0.000	3.900
CHELPG
AIM
ESP

	x	y	z
x	5.789	-0.855	0.000
y	-0.855	6.532	0.000
z	0.000	0.000	7.454

<r²>	102.531
(<r²>)^1/2	10.126

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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