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	hartrees
Energy at 0K	-553.048949
Energy at 298.15K
HF Energy	-552.767305
Nuclear repulsion energy	183.652715

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'	3169	3028	3.36	95.24	0.69	0.82
2	A'	3162	3021	10.44	95.20	0.74	0.85
3	A'	3063	2927	8.04	277.06	0.00	0.00
4	A'	1493	1426	16.83	1.59	0.75	0.86
5	A'	1470	1405	4.12	12.68	0.70	0.82
6	A'	1345	1285	9.60	2.33	0.08	0.15
7	A'	1106	1057	114.70	8.71	0.48	0.64
8	A'	1032	986	14.02	1.01	0.38	0.55
9	A'	962	919	7.91	2.74	0.69	0.82
10	A'	652	623	9.09	28.24	0.10	0.19
11	A'	369	353	6.65	1.98	0.40	0.57
12	A'	284	271	0.38	2.65	0.73	0.85
13	A'	230	219	0.60	0.08	0.42	0.59
14	A"	3168	3027	1.58	39.44	0.75	0.86
15	A"	3158	3017	0.03	9.13	0.75	0.86
16	A"	3062	2925	4.19	0.57	0.75	0.86
17	A"	1474	1408	0.01	14.18	0.75	0.86
18	A"	1456	1392	8.05	1.24	0.75	0.86
19	A"	1323	1264	1.31	0.11	0.75	0.86
20	A"	933	891	6.73	1.72	0.75	0.86
21	A"	898	857	2.00	0.00	0.75	0.86
22	A"	678	648	18.09	14.30	0.75	0.86
23	A"	316	301	8.93	3.81	0.75	0.86
24	A"	180	172	0.00	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.431	0.000
O2	-1.101	1.062	0.000
C3	0.260	-0.783	1.351
C4	0.260	-0.783	-1.351
H5	1.176	-1.368	1.328
H6	1.176	-1.368	-1.328
H7	0.202	-0.218	2.276
H8	0.202	-0.218	-2.276
H9	-0.618	-1.415	1.245
H10	-0.618	-1.415	-1.245

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4998	1.8166	1.8166	2.4165	2.4165	2.3673	2.3673	2.3938	2.3938
O2	1.4998		2.6612	2.6612	3.5850	3.5850	2.9178	2.9178	2.8142	2.8142
C3	1.8166	2.6612		2.7018	1.0871	2.8907	1.0853	3.6708	1.0868	2.8124
C4	1.8166	2.6612	2.7018		2.8907	1.0871	3.6708	1.0853	2.8124	1.0868
H5	2.4165	3.5850	1.0871	2.8907		2.6553	1.7807	3.9059	1.7966	3.1369
H6	2.4165	3.5850	2.8907	1.0871	2.6553		3.9059	1.7807	3.1369	1.7966
H7	2.3673	2.9178	1.0853	3.6708	1.7807	3.9059		4.5514	1.7791	3.8079
H8	2.3673	2.9178	3.6708	1.0853	3.9059	1.7807	4.5514		3.8079	1.7791
H9	2.3938	2.8142	1.0868	2.8124	1.7966	3.1369	1.7791	3.8079		2.4904
H10	2.3938	2.8142	2.8124	1.0868	3.1369	1.7966	3.8079	1.7791	2.4904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.106	S1	C3	H7	106.601
S1	C3	H9	108.439	S1	C4	H6	110.106
S1	C4	H8	106.601	S1	C4	H10	108.439
O2	S1	C3	106.333	O2	S1	C4	106.333
C3	S1	C4	96.087	H5	C3	H7	110.107
H5	C3	H9	111.466	H6	C4	H8	110.107
H6	C4	H10	111.466	H7	C3	H9	109.989
H8	C4	H10	109.989

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.500
2	O	-0.541
3	C	-0.326
4	C	-0.326
5	H	0.100
6	H	0.100
7	H	0.117
8	H	0.131
9	H	0.117
10	H	0.131

	x	y	z	Total
	2.496	-2.985	0.000	3.891
CHELPG
AIM
ESP

	x	y	z
x	6.432	-0.732	0.001
y	-0.732	7.214	-0.002
z	0.001	-0.002	8.020

<r²>	101.805
(<r²>)^1/2	10.090

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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