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	hartrees
Energy at 0K	-40.879452
Energy at 298.15K	-40.885729
HF Energy	-40.879452
Nuclear repulsion energy	68.254476

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'	3205	3103	13.83	93.05	0.71	0.83
2	A'	3195	3094	40.71	109.36	0.74	0.85
3	A'	3064	2967	23.76	275.16	0.01	0.01
4	A'	1473	1426	29.01	2.65	0.69	0.81
5	A'	1453	1407	7.43	19.65	0.74	0.85
6	A'	1357	1314	3.15	6.85	0.08	0.14
7	A'	1027	995	26.20	14.76	0.69	0.82
8	A'	998	966	16.03	8.27	0.71	0.83
9	A'	725	702	25.07	8.71	0.61	0.76
10	A'	578	560	7.23	63.49	0.10	0.18
11	A'	283	274	5.04	6.35	0.51	0.68
12	A'	232	225	1.77	4.82	0.75	0.85
13	A'	169	164	0.41	0.20	0.61	0.76
14	A"	3202	3101	5.94	41.15	0.75	0.86
15	A"	3192	3091	0.00	20.04	0.75	0.86
16	A"	3063	2966	16.51	2.53	0.75	0.86
17	A"	1460	1414	1.12	23.69	0.75	0.86
18	A"	1442	1397	13.60	3.79	0.75	0.86
19	A"	1331	1289	0.00	0.75	0.75	0.86
20	A"	954	924	0.21	18.08	0.75	0.86
21	A"	912	883	2.36	1.56	0.75	0.86
22	A"	614	594	5.16	40.55	0.75	0.86
23	A"	241	234	8.65	9.11	0.75	0.86
24	A"	122	118	0.03	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.308	0.458	0.000
O2	-1.302	1.053	0.000
C3	0.308	-0.807	1.446
C4	0.308	-0.807	-1.446
H5	1.261	-1.359	1.457
H6	1.261	-1.359	-1.457
H7	0.188	-0.207	2.358
H8	0.188	-0.207	-2.358
H9	-0.558	-1.469	1.304
H10	-0.558	-1.469	-1.304

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.7162	1.9216	1.9216	2.5166	2.5166	2.4535	2.4535	2.4830	2.4830
O2	1.7162		2.8535	2.8535	3.8088	3.8088	3.0607	3.0607	2.9351	2.9351
C3	1.9216	2.8535		2.8928	1.1013	3.1053	1.0979	3.8536	1.0994	2.9586
C4	1.9216	2.8535	2.8928		3.1053	1.1013	3.8536	1.0979	2.9586	1.0994
H5	2.5166	3.8088	1.1013	3.1053		2.9141	1.8140	4.1274	1.8284	3.3080
H6	2.5166	3.8088	3.1053	1.1013	2.9141		4.1274	1.8140	3.3080	1.8284
H7	2.4535	3.0607	1.0979	3.8536	1.8140	4.1274		4.7167	1.8053	3.9446
H8	2.4535	3.0607	3.8536	1.0979	4.1274	1.8140	4.7167		3.9446	1.8053
H9	2.4830	2.9351	1.0994	2.9586	1.8284	3.3080	1.8053	3.9446		2.6080
H10	2.4830	2.9351	2.9586	1.0994	3.3080	1.8284	3.9446	1.8053	2.6080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.712	S1	C3	H7	105.412
S1	C3	H9	107.407	S1	C4	H6	109.712
S1	C4	H8	105.412	S1	C4	H10	107.407
O2	S1	C3	103.183	O2	S1	C4	103.183
C3	S1	C4	97.650	H5	C3	H7	111.144
H5	C3	H9	112.371	H6	C4	H8	111.144
H6	C4	H10	112.371	H7	C3	H9	110.489
H8	C4	H10	110.489

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

using model chemistry: B3LYP/CEP-31G

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	0.491
2	O	-0.599
3	C	-0.545
4	C	-0.545
5	H	0.171
6	H	0.171
7	H	0.224
8	H	0.224
9	H	0.204
10	H	0.204

	x	y	z	Total
	3.733	-3.949	0.000	5.434
CHELPG
AIM
ESP

	x	y	z
x	6.216	-1.362	0.000
y	-1.362	6.559	0.000
z	0.000	0.000	7.616

<r²>	92.391
(<r²>)^1/2	9.612

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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