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	hartrees
Energy at 0K	-552.923813
Energy at 298.15K	-552.930568
HF Energy	-552.923813
Nuclear repulsion energy	182.804040

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'	3082	3082	2.94	92.89	0.71	0.83
2	A'	3072	3072	8.59	94.03	0.75	0.85
3	A'	2970	2970	6.73	328.81	0.00	0.00
4	A'	1423	1423	17.98	0.91	0.72	0.83
5	A'	1401	1401	4.37	9.25	0.69	0.82
6	A'	1273	1273	12.31	2.52	0.06	0.11
7	A'	1087	1087	133.08	16.29	0.38	0.56
8	A'	981	981	13.21	0.52	0.49	0.66
9	A'	914	914	5.27	0.80	0.75	0.86
10	A'	618	618	10.13	23.77	0.16	0.27
11	A'	357	357	4.88	2.29	0.20	0.34
12	A'	274	274	0.27	3.77	0.72	0.83
13	A'	223	223	0.20	0.12	0.61	0.76
14	A"	3082	3082	0.83	40.77	0.75	0.86
15	A"	3068	3068	0.13	11.75	0.75	0.86
16	A"	2969	2969	3.49	2.69	0.75	0.86
17	A"	1403	1403	0.00	9.52	0.75	0.86
18	A"	1386	1386	9.32	0.61	0.75	0.86
19	A"	1252	1252	2.41	0.26	0.75	0.86
20	A"	885	885	8.58	0.51	0.75	0.86
21	A"	850	850	2.68	0.19	0.75	0.86
22	A"	642	642	18.38	13.28	0.75	0.86
23	A"	306	306	6.18	4.32	0.75	0.86
24	A"	179	179	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.430	0.000
O2	-1.093	1.084	0.000
C3	0.257	-0.790	1.357
C4	0.257	-0.790	-1.357
H5	1.186	-1.376	1.326
H6	1.186	-1.376	-1.326
H7	0.207	-0.219	2.290
H8	0.207	-0.219	-2.290
H9	-0.625	-1.435	1.259
H10	-0.625	-1.435	-1.259

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5002	1.8247	1.8247	2.4248	2.4248	2.3805	2.3805	2.4168	2.4168
O2	1.5002		2.6787	2.6787	3.6052	3.6052	2.9375	2.9375	2.8541	2.8541
C3	1.8247	2.6787		2.7132	1.0978	2.8981	1.0957	3.6914	1.0975	2.8345
C4	1.8247	2.6787	2.7132		2.8981	1.0978	3.6914	1.0957	2.8345	1.0975
H5	2.4248	3.6052	1.0978	2.8981		2.6514	1.7963	3.9204	1.8132	3.1563
H6	2.4248	3.6052	2.8981	1.0978	2.6514		3.9204	1.7963	3.1563	1.8132
H7	2.3805	2.9375	1.0957	3.6914	1.7963	3.9204		4.5798	1.7989	3.8425
H8	2.3805	2.9375	3.6914	1.0957	3.9204	1.7963	4.5798		3.8425	1.7989
H9	2.4168	2.8541	1.0975	2.8345	1.8132	3.1563	1.7989	3.8425		2.5173
H10	2.4168	2.8541	2.8345	1.0975	3.1563	1.8132	3.8425	1.7989	2.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.617	S1	C3	H7	106.516
S1	C3	H9	109.051	S1	C4	H6	109.617
S1	C4	H8	106.516	S1	C4	H10	109.051
O2	S1	C3	106.942	O2	S1	C4	106.942
C3	S1	C4	96.058	H5	C3	H7	109.955
H5	C3	H9	111.368	H6	C4	H8	109.955
H6	C4	H10	111.368	H7	C3	H9	110.208
H8	C4	H10	110.208

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.064
2	O	-0.401
3	C	-0.319
4	C	-0.319
5	H	0.161
6	H	0.161
7	H	0.155
8	H	0.155
9	H	0.171
10	H	0.171

	x	y	z	Total
	2.315	-3.056	0.000	3.834
CHELPG
AIM
ESP

	x	y	z
x	7.531	-0.750	0.000
y	-0.750	8.342	0.000
z	0.000	0.000	9.048

<r²>	102.823
(<r²>)^1/2	10.140

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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