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	hartrees
Energy at 0K	-546.709572
Energy at 298.15K	-546.715773
HF Energy	-546.709572
Nuclear repulsion energy	174.565123

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'	3545	3130	0.03	58.01	0.73	0.85
2	A'	3542	3127	0.31	43.03	0.73	0.84
3	A'	3336	2946	3.47	77.05	0.00	0.01
4	A'	1667	1472	9.02	1.03	0.62	0.77
5	A'	1656	1462	1.91	24.44	0.73	0.84
6	A'	1462	1291	0.40	0.60	0.50	0.66
7	A'	1028	908	18.48	8.61	0.66	0.80
8	A'	1020	901	26.10	2.89	0.42	0.59
9	A'	916	809	19.18	7.91	0.53	0.69
10	A'	664	587	30.28	29.38	0.12	0.21
11	A'	336	297	5.71	1.88	0.40	0.57
12	A'	279	247	0.17	1.92	0.67	0.81
13	A'	152	134	0.19	0.17	0.74	0.85
14	A"	3543	3128	0.00	11.34	0.75	0.86
15	A"	3541	3127	0.00	6.55	0.75	0.86
16	A"	3335	2945	7.60	0.74	0.75	0.86
17	A"	1661	1467	0.70	29.40	0.75	0.86
18	A"	1651	1458	4.20	4.63	0.75	0.86
19	A"	1438	1269	2.92	0.73	0.75	0.86
20	A"	948	837	3.39	5.35	0.75	0.86
21	A"	926	817	1.90	0.72	0.75	0.86
22	A"	630	556	42.07	22.53	0.75	0.86
23	A"	275	243	1.18	5.30	0.75	0.86
24	A"	108	95	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.281	0.478	0.000
O2	-1.198	1.132	0.000
C3	0.281	-0.848	1.382
C4	0.281	-0.848	-1.382
H5	1.168	-1.482	1.271
H6	1.168	-1.482	-1.271
H7	0.313	-0.331	2.347
H8	0.313	-0.331	-2.347
H9	-0.630	-1.452	1.317
H10	-0.630	-1.452	-1.317

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6170	1.9155	1.9155	2.4982	2.4982	2.4832	2.4832	2.5085	2.5085
O2	1.6170		2.8314	2.8314	3.7468	3.7468	3.1516	3.1516	2.9552	2.9552
C3	1.9155	2.8314		2.7645	1.0952	2.8678	1.0950	3.7653	1.0955	2.9126
C4	1.9155	2.8314	2.7645		2.8678	1.0952	3.7653	1.0950	2.9126	1.0955
H5	2.4982	3.7468	1.0952	2.8678		2.5411	1.7925	3.8913	1.7984	3.1510
H6	2.4982	3.7468	2.8678	1.0952	2.5411		3.8913	1.7925	3.1510	1.7984
H7	2.4832	3.1516	1.0950	3.7653	1.7925	3.8913		4.6946	1.7905	3.9464
H8	2.4832	3.1516	3.7653	1.0950	3.8913	1.7925	4.6946		3.9464	1.7905
H9	2.5085	2.9552	1.0955	2.9126	1.7984	3.1510	1.7905	3.9464		2.6346
H10	2.5085	2.9552	2.9126	1.0955	3.1510	1.7984	3.9464	1.7905	2.6346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.095	S1	C3	H7	108.026
S1	C3	H9	109.820	S1	C4	H6	109.095
S1	C4	H8	108.026	S1	C4	H10	109.820
O2	S1	C3	106.244	O2	S1	C4	106.244
C3	S1	C4	92.371	H5	C3	H7	109.854
H5	C3	H9	110.357	H6	C4	H8	109.854
H6	C4	H10	110.357	H7	C3	H9	109.650
H8	C4	H10	109.650

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

using model chemistry: B1B95/STO-3G

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	0.512
2	O	-0.385
3	C	-0.314
4	C	-0.314
5	H	0.080
6	H	0.080
7	H	0.084
8	H	0.084
9	H	0.086
10	H	0.086

	x	y	z	Total
	2.019	-1.769	0.000	2.685
CHELPG
AIM
ESP

	x	y	z
x	3.080	-1.179	0.000
y	-1.179	3.802	0.000
z	0.000	0.000	4.404

<r²>	108.120
(<r²>)^1/2	10.398

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

using model chemistry: B1B95/STO-3G

States and conformations

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