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	hartrees
Energy at 0K	-553.150985
Energy at 298.15K	-553.157482
HF Energy	-553.150985
Nuclear repulsion energy	177.998124

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'	3083	3083	4.75	92.26	0.71	0.83
2	A'	3070	3070	14.09	106.57	0.75	0.86
3	A'	2963	2963	10.85	353.81	0.00	0.00
4	A'	1404	1404	14.98	0.82	0.70	0.82
5	A'	1382	1382	3.81	9.84	0.69	0.81
6	A'	1248	1248	4.16	3.83	0.05	0.09
7	A'	982	982	103.64	16.35	0.27	0.43
8	A'	962	962	14.96	0.42	0.38	0.55
9	A'	891	891	18.55	2.23	0.67	0.80
10	A'	558	558	11.77	34.75	0.14	0.24
11	A'	334	334	5.07	3.49	0.19	0.31
12	A'	258	258	0.32	4.68	0.71	0.83
13	A'	195	195	0.24	0.12	0.64	0.78
14	A"	3083	3083	2.11	40.68	0.75	0.86
15	A"	3067	3067	0.14	14.82	0.75	0.86
16	A"	2960	2960	6.06	3.29	0.75	0.86
17	A"	1386	1386	0.00	9.85	0.75	0.86
18	A"	1370	1370	7.48	0.51	0.75	0.86
19	A"	1224	1224	0.01	0.69	0.75	0.86
20	A"	872	872	3.63	0.57	0.75	0.86
21	A"	838	838	1.14	0.17	0.75	0.86
22	A"	583	583	16.33	20.84	0.75	0.86
23	A"	284	284	6.04	5.42	0.75	0.86
24	A"	148	148	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.270	0.443	0.000
O2	-1.145	1.096	0.000
C3	0.270	-0.810	1.398
C4	0.270	-0.810	-1.398
H5	1.206	-1.394	1.368
H6	1.206	-1.394	-1.368
H7	0.210	-0.225	2.329
H8	0.210	-0.225	-2.329
H9	-0.618	-1.454	1.288
H10	-0.618	-1.454	-1.288

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5578	1.8776	1.8776	2.4744	2.4744	2.4240	2.4240	2.4595	2.4595
O2	1.5578		2.7545	2.7545	3.6872	3.6872	3.0005	3.0005	2.9052	2.9052
C3	1.8776	2.7545		2.7965	1.1039	2.9781	1.1014	3.7738	1.1027	2.9019
C4	1.8776	2.7545	2.7965		2.9781	1.1039	3.7738	1.1014	2.9019	1.1027
H5	2.4744	3.6872	1.1039	2.9781		2.7358	1.8124	4.0037	1.8269	3.2227
H6	2.4744	3.6872	2.9781	1.1039	2.7358		4.0037	1.8124	3.2227	1.8269
H7	2.4240	3.0005	1.1014	3.7738	1.8124	4.0037		4.6587	1.8114	3.9095
H8	2.4240	3.0005	3.7738	1.1014	4.0037	1.8124	4.6587		3.9095	1.8114
H9	2.4595	2.9052	1.1027	2.9019	1.8269	3.2227	1.8114	3.9095		2.5764
H10	2.4595	2.9052	2.9019	1.1027	3.2227	1.8269	3.9095	1.8114	2.5764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.423	S1	C3	H7	105.961
S1	C3	H9	108.411	S1	C4	H6	109.423
S1	C4	H8	105.961	S1	C4	H10	108.411
O2	S1	C3	106.230	O2	S1	C4	106.230
C3	S1	C4	96.267	H5	C3	H7	110.537
H5	C3	H9	111.774	H6	C4	H8	110.537
H6	C4	H10	111.774	H7	C3	H9	110.539
H8	C4	H10	110.539

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

using model chemistry: BLYP/daug-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	1.101
2	O	-0.998
3	C	0.973
4	C	0.973
5	H	-0.355
6	H	-0.355
7	H	-0.411
8	H	-0.411
9	H	-0.258
10	H	-0.258

	x	y	z	Total
	2.647	-3.118	0.000	4.090
CHELPG
AIM
ESP

	x	y	z
x	8.059	-0.955	0.000
y	-0.955	8.997	0.000
z	0.000	0.000	9.777

<r²>	107.538
(<r²>)^1/2	10.370

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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