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	hartrees
Energy at 0K	-550.116062
Energy at 298.15K
HF Energy	-549.960874
Nuclear repulsion energy	181.767583

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'	3174	3174	6.19	106.03	0.73	0.85
2	A'	3168	3168	9.93	93.48	0.72	0.83
3	A'	3076	3076	6.05	180.81	0.00	0.01
4	A'	1563	1563	27.01	3.34	0.75	0.85
5	A'	1540	1540	4.06	31.68	0.72	0.84
6	A'	1427	1427	14.34	1.87	0.46	0.63
7	A'	1116	1116	76.84	5.76	0.36	0.53
8	A'	1072	1072	25.84	8.02	0.61	0.76
9	A'	990	990	17.36	10.51	0.70	0.82
10	A'	632	632	15.61	26.59	0.10	0.19
11	A'	369	369	6.30	1.71	0.31	0.47
12	A'	303	303	0.81	1.47	0.75	0.86
13	A'	231	231	0.66	0.15	0.60	0.75
14	A"	3172	3172	3.76	30.75	0.75	0.86
15	A"	3164	3164	0.20	8.95	0.75	0.86
16	A"	3074	3074	4.02	0.17	0.75	0.86
17	A"	1545	1545	1.11	41.09	0.75	0.86
18	A"	1525	1525	13.51	5.21	0.75	0.86
19	A"	1407	1407	6.65	2.71	0.75	0.86
20	A"	972	972	5.06	7.26	0.75	0.86
21	A"	942	942	3.34	0.93	0.75	0.86
22	A"	658	658	30.30	14.74	0.75	0.86
23	A"	294	294	4.59	3.69	0.75	0.86
24	A"	182	182	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.431	0.000
O2	-1.079	1.151	0.000
C3	0.254	-0.817	1.342
C4	0.254	-0.817	-1.342
H5	1.167	-1.415	1.289
H6	1.167	-1.415	-1.289
H7	0.221	-0.280	2.292
H8	0.221	-0.280	-2.292
H9	-0.630	-1.454	1.258
H10	-0.630	-1.454	-1.258

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5149	1.8317	1.8317	2.4292	2.4292	2.3995	2.3995	2.4327	2.4327
O2	1.5149		2.7289	2.7289	3.6452	3.6452	2.9977	2.9977	2.9280	2.9280
C3	1.8317	2.7289		2.6833	1.0926	2.8480	1.0918	3.6729	1.0931	2.8192
C4	1.8317	2.7289	2.6833		2.8480	1.0926	3.6729	1.0918	2.8192	1.0931
H5	2.4292	3.6452	1.0926	2.8480		2.5780	1.7859	3.8737	1.7969	3.1172
H6	2.4292	3.6452	2.8480	1.0926	2.5780		3.8737	1.7859	3.1172	1.7969
H7	2.3995	2.9977	1.0918	3.6729	1.7859	3.8737		4.5834	1.7806	3.8349
H8	2.3995	2.9977	3.6729	1.0918	3.8737	1.7859	4.5834		3.8349	1.7806
H9	2.4327	2.9280	1.0931	2.8192	1.7969	3.1172	1.7806	3.8349		2.5169
H10	2.4327	2.9280	2.8192	1.0931	3.1172	1.7969	3.8349	1.7806	2.5169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.741	S1	C3	H7	107.613
S1	C3	H9	109.974	S1	C4	H6	109.741
S1	C4	H8	107.613	S1	C4	H10	109.974
O2	S1	C3	108.887	O2	S1	C4	108.887
C3	S1	C4	94.182	H5	C3	H7	109.689
H5	C3	H9	110.593	H6	C4	H8	109.689
H6	C4	H10	110.593	H7	C3	H9	109.175
H8	C4	H10	109.175

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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