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	hartrees
Energy at 0K	-552.996185
Energy at 298.15K	-553.002401
HF Energy	-552.996185
Nuclear repulsion energy	171.523348

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'	3171	3171	5.00	101.72	0.70	0.83
2	A'	3159	3159	17.04	106.88	0.75	0.86
3	A'	3028	3028	10.95	223.81	0.00	0.01
4	A'	1489	1489	24.37	3.56	0.71	0.83
5	A'	1468	1468	5.91	26.50	0.72	0.84
6	A'	1326	1326	2.52	0.22	0.42	0.59
7	A'	1002	1002	20.29	10.74	0.71	0.83
8	A'	973	973	15.36	6.89	0.68	0.81
9	A'	814	814	36.96	9.57	0.57	0.72
10	A'	516	516	12.41	40.82	0.10	0.18
11	A'	292	292	4.62	3.49	0.36	0.53
12	A'	240	240	1.63	3.47	0.75	0.86
13	A'	175	175	0.72	0.09	0.36	0.53
14	A"	3170	3170	4.38	34.93	0.75	0.86
15	A"	3156	3156	0.19	8.66	0.75	0.86
16	A"	3026	3026	7.10	0.81	0.75	0.86
17	A"	1473	1473	1.79	32.97	0.75	0.86
18	A"	1456	1456	10.79	4.76	0.75	0.86
19	A"	1300	1300	0.00	0.20	0.75	0.86
20	A"	923	923	0.32	9.79	0.75	0.86
21	A"	894	894	1.16	1.45	0.75	0.86
22	A"	538	538	14.11	26.04	0.75	0.86
23	A"	225	225	4.77	7.47	0.75	0.86
24	A"	125	125	0.06	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.292	0.462	0.000
O2	-1.238	1.146	0.000
C3	0.292	-0.850	1.431
C4	0.292	-0.850	-1.431
H5	1.211	-1.442	1.353
H6	1.211	-1.442	-1.353
H7	0.259	-0.279	2.363
H8	0.259	-0.279	-2.363
H9	-0.608	-1.462	1.314
H10	-0.608	-1.462	-1.314

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6760	1.9417	1.9417	2.5103	2.5103	2.4762	2.4762	2.4978	2.4978
O2	1.6760		2.8939	2.8939	3.8114	3.8114	3.1390	3.1390	2.9874	2.9874
C3	1.9417	2.8939		2.8620	1.0956	2.9911	1.0933	3.8365	1.0946	2.9531
C4	1.9417	2.8939	2.8620		2.9911	1.0956	3.8365	1.0933	2.9531	1.0946
H5	2.5103	3.8114	1.0956	2.9911		2.7067	1.8104	4.0083	1.8196	3.2289
H6	2.5103	3.8114	2.9911	1.0956	2.7067		4.0083	1.8104	3.2289	1.8196
H7	2.4762	3.1390	1.0933	3.8365	1.8104	4.0083		4.7251	1.8028	3.9585
H8	2.4762	3.1390	3.8365	1.0933	4.0083	1.8104	4.7251		3.9585	1.8028
H9	2.4978	2.9874	1.0946	2.9531	1.8196	3.2289	1.8028	3.9585		2.6285
H10	2.4978	2.9874	2.9531	1.0946	3.2289	1.8196	3.9585	1.8028	2.6285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	108.233	S1	C3	H7	105.942
S1	C3	H9	107.394	S1	C4	H6	108.233
S1	C4	H8	105.942	S1	C4	H10	107.394
O2	S1	C3	106.014	O2	S1	C4	106.014
C3	S1	C4	94.949	H5	C3	H7	111.602
H5	C3	H9	112.362	H6	C4	H8	111.602
H6	C4	H10	112.362	H7	C3	H9	110.969
H8	C4	H10	110.969

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

using model chemistry: B97D3/6-31G

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	0.732
2	O	-0.627
3	C	-0.630
4	C	-0.630
5	H	0.174
6	H	0.174
7	H	0.203
8	H	0.203
9	H	0.201
10	H	0.201

	x	y	z	Total
	2.995	-3.479	0.000	4.591
CHELPG
AIM
ESP

	x	y	z
x	6.178	-1.426	0.000
y	-1.426	6.879	0.000
z	0.000	0.000	7.546

<r²>	113.089
(<r²>)^1/2	10.634

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

using model chemistry: B97D3/6-31G

States and conformations

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