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	hartrees
Energy at 0K	-552.993258
Energy at 298.15K	-553.000221
HF Energy	-552.993258
Nuclear repulsion energy	185.048448

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'	3164	3164	2.36	90.34	0.71	0.83
2	A'	3155	3155	7.41	88.61	0.74	0.85
3	A'	3050	3050	5.89	306.81	0.00	0.00
4	A'	1471	1471	18.77	0.92	0.72	0.84
5	A'	1448	1448	4.88	8.26	0.70	0.82
6	A'	1332	1332	14.32	2.72	0.05	0.10
7	A'	1140	1140	150.14	12.83	0.45	0.62
8	A'	1025	1025	15.69	0.39	0.73	0.85
9	A'	957	957	5.56	0.81	0.74	0.85
10	A'	673	673	7.16	24.46	0.13	0.23
11	A'	373	373	6.21	1.69	0.22	0.35
12	A'	287	287	0.38	2.89	0.71	0.83
13	A'	237	237	0.27	0.09	0.60	0.75
14	A"	3163	3163	0.65	37.45	0.75	0.86
15	A"	3151	3151	0.09	10.68	0.75	0.86
16	A"	3049	3049	2.77	1.51	0.75	0.86
17	A"	1451	1451	0.03	8.74	0.75	0.86
18	A"	1433	1433	10.03	0.76	0.75	0.86
19	A"	1311	1311	3.42	0.44	0.75	0.86
20	A"	928	928	10.60	0.53	0.75	0.86
21	A"	886	886	2.96	0.17	0.75	0.86
22	A"	699	699	15.13	12.22	0.75	0.86
23	A"	324	324	8.20	3.59	0.75	0.86
24	A"	191	191	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.422	0.000
O2	-1.080	1.065	0.000
C3	0.255	-0.775	1.343
C4	0.255	-0.775	-1.343
H5	1.174	-1.360	1.316
H6	1.174	-1.360	-1.316
H7	0.205	-0.207	2.270
H8	0.205	-0.207	-2.270
H9	-0.624	-1.414	1.250
H10	-0.624	-1.414	-1.250

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4819	1.7988	1.7988	2.3981	2.3981	2.3562	2.3562	2.3884	2.3884
O2	1.4819		2.6401	2.6401	3.5628	3.5628	2.9025	2.9025	2.8135	2.8135
C3	1.7988	2.6401		2.6858	1.0903	2.8732	1.0884	3.6577	1.0902	2.8112
C4	1.7988	2.6401	2.6858		2.8732	1.0903	3.6577	1.0884	2.8112	1.0902
H5	2.3981	3.5628	1.0903	2.8732		2.6310	1.7830	3.8890	1.7999	3.1332
H6	2.3981	3.5628	2.8732	1.0903	2.6310		3.8890	1.7830	3.1332	1.7999
H7	2.3562	2.9025	1.0884	3.6577	1.7830	3.8890		4.5402	1.7846	3.8125
H8	2.3562	2.9025	3.6577	1.0884	3.8890	1.7830	4.5402		3.8125	1.7846
H9	2.3884	2.8135	1.0902	2.8112	1.7999	3.1332	1.7846	3.8125		2.4999
H10	2.3884	2.8135	2.8112	1.0902	3.1332	1.7999	3.8125	1.7846	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.767	S1	C3	H7	106.791
S1	C3	H9	109.054	S1	C4	H6	109.767
S1	C4	H8	106.791	S1	C4	H10	109.054
O2	S1	C3	106.774	O2	S1	C4	106.774
C3	S1	C4	96.584	H5	C3	H7	109.847
H5	C3	H9	111.275	H6	C4	H8	109.847
H6	C4	H10	111.275	H7	C3	H9	109.999
H8	C4	H10	109.999

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.132
2	O	-0.453
3	C	-0.344
4	C	-0.344
5	H	0.168
6	H	0.168
7	H	0.160
8	H	0.160
9	H	0.177
10	H	0.177

	x	y	z	Total
	2.427	-3.208	0.000	4.023
CHELPG
AIM
ESP

	x	y	z
x	7.089	-0.649	0.000
y	-0.649	7.751	0.000
z	0.000	0.000	8.452

<r²>	100.634
(<r²>)^1/2	10.032

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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