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	hartrees
Energy at 0K	-553.195434
Energy at 298.15K	-553.202247
HF Energy	-553.195434
Nuclear repulsion energy	182.039182

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'	3192	3059	2.47	87.18	0.70	0.82
2	A'	3181	3048	8.27	92.05	0.75	0.86
3	A'	3063	2935	8.06	321.01	0.00	0.00
4	A'	1447	1387	18.42	0.70	0.69	0.82
5	A'	1424	1365	4.31	8.30	0.70	0.82
6	A'	1308	1253	8.19	3.02	0.05	0.10
7	A'	1059	1015	125.68	10.76	0.41	0.59
8	A'	1014	971	14.51	0.32	0.65	0.79
9	A'	942	903	9.00	1.38	0.73	0.84
10	A'	658	630	6.77	30.35	0.12	0.21
11	A'	354	339	6.67	1.76	0.23	0.37
12	A'	276	265	0.57	3.30	0.72	0.84
13	A'	218	209	0.33	0.10	0.68	0.81
14	A"	3192	3059	0.77	35.85	0.75	0.86
15	A"	3178	3045	0.06	11.48	0.75	0.86
16	A"	3061	2933	3.97	1.74	0.75	0.86
17	A"	1426	1367	0.00	8.84	0.75	0.86
18	A"	1410	1351	9.19	0.55	0.75	0.86
19	A"	1284	1230	1.19	0.60	0.75	0.86
20	A"	918	879	6.63	0.62	0.75	0.86
21	A"	877	841	2.20	0.11	0.75	0.86
22	A"	685	657	12.38	15.28	0.75	0.86
23	A"	307	294	8.93	3.91	0.75	0.86
24	A"	166	159	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.426	0.000
O2	-1.125	1.067	0.000
C3	0.265	-0.781	1.363
C4	0.265	-0.781	-1.363
H5	1.196	-1.361	1.340
H6	1.196	-1.361	-1.340
H7	0.205	-0.201	2.289
H8	0.205	-0.201	-2.289
H9	-0.614	-1.427	1.262
H10	-0.614	-1.427	-1.262

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5304	1.8204	1.8204	2.4196	2.4196	2.3737	2.3737	2.4084	2.4084
O2	1.5304		2.6840	2.6840	3.6158	3.6158	2.9346	2.9346	2.8414	2.8414
C3	1.8204	2.6840		2.7252	1.0965	2.9169	1.0943	3.6974	1.0957	2.8428
C4	1.8204	2.6840	2.7252		2.9169	1.0965	3.6974	1.0943	2.8428	1.0957
H5	2.4196	3.6158	1.0965	2.9169		2.6809	1.7960	3.9365	1.8132	3.1712
H6	2.4196	3.6158	2.9169	1.0965	2.6809		3.9365	1.7960	3.1712	1.8132
H7	2.3737	2.9346	1.0943	3.6974	1.7960	3.9365		4.5771	1.7961	3.8448
H8	2.3737	2.9346	3.6974	1.0943	3.9365	1.7960	4.5771		3.8448	1.7961
H9	2.4084	2.8414	1.0957	2.8428	1.8132	3.1712	1.7961	3.8448		2.5249
H10	2.4084	2.8414	2.8428	1.0957	3.1712	1.8132	3.8448	1.7961	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.587	S1	C3	H7	106.369
S1	C3	H9	108.805	S1	C4	H6	109.587
S1	C4	H8	106.369	S1	C4	H10	108.805
O2	S1	C3	106.128	O2	S1	C4	106.128
C3	S1	C4	96.922	H5	C3	H7	110.132
H5	C3	H9	111.604	H6	C4	H8	110.132
H6	C4	H10	111.604	H7	C3	H9	110.196
H8	C4	H10	110.196

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

using model chemistry: mPW1PW91/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	0.901
2	O	-0.906
3	C	0.217
4	C	0.217
5	H	-0.067
6	H	-0.067
7	H	-0.082
8	H	-0.082
9	H	-0.066
10	H	-0.066

	x	y	z	Total
	2.738	-3.339	0.000	4.318
CHELPG
AIM
ESP

	x	y	z
x	7.319	-0.780	0.000
y	-0.780	7.960	0.000
z	0.000	0.000	8.680

<r²>	103.028
(<r²>)^1/2	10.150

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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