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	hartrees
Energy at 0K	-552.817392
Energy at 298.15K	-552.824087
HF Energy	-552.817392
Nuclear repulsion energy	180.673258

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'	3112	3069	3.30	109.05	0.70	0.82
2	A'	3102	3059	10.54	103.13	0.75	0.86
3	A'	2991	2950	5.62	229.94	0.00	0.00
4	A'	1441	1421	20.20	2.79	0.75	0.85
5	A'	1417	1398	3.19	26.81	0.72	0.84
6	A'	1297	1279	9.08	1.43	0.34	0.50
7	A'	1089	1074	105.64	8.19	0.36	0.53
8	A'	990	977	21.99	6.72	0.64	0.78
9	A'	928	915	7.85	8.57	0.73	0.84
10	A'	608	600	12.79	22.53	0.12	0.21
11	A'	350	345	5.60	1.59	0.27	0.42
12	A'	275	272	0.55	1.79	0.71	0.83
13	A'	223	220	0.39	0.08	0.51	0.68
14	A"	3111	3068	2.26	38.82	0.75	0.86
15	A"	3099	3056	0.09	8.54	0.75	0.86
16	A"	2990	2949	3.10	0.26	0.75	0.86
17	A"	1421	1402	0.32	32.57	0.75	0.86
18	A"	1403	1383	9.97	3.80	0.75	0.86
19	A"	1272	1255	1.81	2.25	0.75	0.86
20	A"	896	884	6.44	6.20	0.75	0.86
21	A"	858	847	2.80	1.21	0.75	0.86
22	A"	633	624	23.22	13.56	0.75	0.86
23	A"	285	281	5.26	3.51	0.75	0.86
24	A"	172	170	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.435	0.000
O2	-1.096	1.127	0.000
C3	0.258	-0.812	1.363
C4	0.258	-0.812	-1.363
H5	1.185	-1.406	1.325
H6	1.185	-1.406	-1.325
H7	0.213	-0.251	2.307
H8	0.213	-0.251	-2.307
H9	-0.629	-1.457	1.272
H10	-0.629	-1.457	-1.272

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5207	1.8468	1.8468	2.4499	2.4499	2.4073	2.4073	2.4461	2.4461
O2	1.5207		2.7291	2.7291	3.6565	3.6565	2.9889	2.9889	2.9171	2.9171
C3	1.8468	2.7291		2.7254	1.1011	2.9044	1.0993	3.7127	1.1009	2.8537
C4	1.8468	2.7291	2.7254		2.9044	1.1011	3.7127	1.0993	2.8537	1.1009
H5	2.4499	3.6565	1.1011	2.9044		2.6501	1.8007	3.9333	1.8152	3.1679
H6	2.4499	3.6565	2.9044	1.1011	2.6501		3.9333	1.8007	3.1679	1.8152
H7	2.4073	2.9889	1.0993	3.7127	1.8007	3.9333		4.6142	1.7988	3.8693
H8	2.4073	2.9889	3.7127	1.0993	3.9333	1.8007	4.6142		3.8693	1.7988
H9	2.4461	2.9171	1.1009	2.8537	1.8152	3.1679	1.7988	3.8693		2.5434
H10	2.4461	2.9171	2.8537	1.1009	3.1679	1.8152	3.8693	1.7988	2.5434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.816	S1	C3	H7	106.831
S1	C3	H9	109.544	S1	C4	H6	109.816
S1	C4	H8	106.831	S1	C4	H10	109.544
O2	S1	C3	107.883	O2	S1	C4	107.883
C3	S1	C4	95.099	H5	C3	H7	109.835
H5	C3	H9	111.039	H6	C4	H8	109.835
H6	C4	H10	111.039	H7	C3	H9	109.682
H8	C4	H10	109.682

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

using model chemistry: PBEPBE/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	0.694
2	O	-0.571
3	C	-0.551
4	C	-0.551
5	H	0.149
6	H	0.149
7	H	0.172
8	H	0.172
9	H	0.168
10	H	0.168

	x	y	z	Total
	2.199	-2.965	0.000	3.692
CHELPG
AIM
ESP

	x	y	z
x	5.847	-0.900	0.000
y	-0.900	6.632	0.000
z	0.000	0.000	7.251

<r²>	104.405
(<r²>)^1/2	10.218

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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