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	hartrees
Energy at 0K	-553.160992
Energy at 298.15K	-553.167862
HF Energy	-553.160992
Nuclear repulsion energy	182.108994

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'	3184	3048	2.71	86.04	0.70	0.82
2	A'	3173	3038	9.07	87.71	0.75	0.86
3	A'	3056	2926	8.52	308.84	0.00	0.00
4	A'	1453	1391	19.15	0.63	0.69	0.81
5	A'	1428	1367	4.50	7.63	0.71	0.83
6	A'	1320	1264	8.34	3.50	0.06	0.11
7	A'	1056	1011	127.05	9.89	0.41	0.58
8	A'	1020	977	16.45	0.43	0.55	0.71
9	A'	948	908	11.40	1.72	0.68	0.81
10	A'	664	635	6.32	32.39	0.11	0.20
11	A'	363	348	7.33	1.62	0.24	0.38
12	A'	286	274	0.62	3.06	0.73	0.84
13	A'	225	215	0.40	0.08	0.65	0.79
14	A"	3183	3047	1.25	33.10	0.75	0.86
15	A"	3170	3035	0.07	10.05	0.75	0.86
16	A"	3055	2924	4.84	1.10	0.75	0.86
17	A"	1431	1370	0.00	8.24	0.75	0.86
18	A"	1414	1354	9.41	0.49	0.75	0.86
19	A"	1297	1241	1.18	0.95	0.75	0.86
20	A"	926	887	6.02	0.57	0.75	0.86
21	A"	887	849	2.12	0.14	0.75	0.86
22	A"	691	662	11.75	15.76	0.75	0.86
23	A"	314	301	9.67	3.80	0.75	0.86
24	A"	168	161	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.428	0.000
O2	-1.124	1.064	0.000
C3	0.265	-0.781	1.362
C4	0.265	-0.781	-1.362
H5	1.194	-1.364	1.337
H6	1.194	-1.364	-1.337
H7	0.207	-0.203	2.291
H8	0.207	-0.203	-2.291
H9	-0.618	-1.424	1.260
H10	-0.618	-1.424	-1.260

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5277	1.8209	1.8209	2.4210	2.4210	2.3771	2.3771	2.4072	2.4072
O2	1.5277		2.6807	2.6807	3.6132	3.6132	2.9366	2.9366	2.8339	2.8339
C3	1.8209	2.6807		2.7248	1.0975	2.9139	1.0952	3.6994	1.0968	2.8410
C4	1.8209	2.6807	2.7248		2.9139	1.0975	3.6994	1.0952	2.8410	1.0968
H5	2.4210	3.6132	1.0975	2.9139		2.6741	1.7983	3.9354	1.8144	3.1675
H6	2.4210	3.6132	2.9139	1.0975	2.6741		3.9354	1.7983	3.1675	1.8144
H7	2.3771	2.9366	1.0952	3.6994	1.7983	3.9354		4.5823	1.7976	3.8447
H8	2.3771	2.9366	3.6994	1.0952	3.9354	1.7983	4.5823		3.8447	1.7976
H9	2.4072	2.8339	1.0968	2.8410	1.8144	3.1675	1.7976	3.8447		2.5207
H10	2.4072	2.8339	2.8410	1.0968	3.1675	1.8144	3.8447	1.7976	2.5207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.604	S1	C3	H7	106.537
S1	C3	H9	108.626	S1	C4	H6	109.604
S1	C4	H8	106.537	S1	C4	H10	108.626
O2	S1	C3	106.033	O2	S1	C4	106.033
C3	S1	C4	96.868	H5	C3	H7	110.199
H5	C3	H9	111.557	H6	C4	H8	110.199
H6	C4	H10	111.557	H7	C3	H9	110.177
H8	C4	H10	110.177

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.905
2	O	-0.900
3	C	0.335
4	C	0.335
5	H	-0.110
6	H	-0.110
7	H	-0.116
8	H	-0.116
9	H	-0.111
10	H	-0.111

	x	y	z	Total
	2.798	-3.400	0.000	4.403
CHELPG
AIM
ESP

	x	y	z
x	7.314	-0.762	0.000
y	-0.762	7.892	0.000
z	0.000	0.000	8.590

<r²>	102.951
(<r²>)^1/2	10.146

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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