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	hartrees
Energy at 0K	-41.000803
Energy at 298.15K	-41.007548
HF Energy	-41.000803
Nuclear repulsion energy	71.264999

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'	3140	3043	10.36	105.08	0.70	0.83
2	A'	3131	3035	27.61	114.80	0.75	0.86
3	A'	3028	2935	14.53	260.86	0.00	0.01
4	A'	1484	1438	21.64	1.70	0.70	0.82
5	A'	1461	1417	3.63	20.63	0.71	0.83
6	A'	1351	1309	6.65	2.13	0.09	0.17
7	A'	1053	1021	112.06	7.00	0.48	0.65
8	A'	1020	989	16.60	4.27	0.65	0.79
9	A'	953	923	19.35	7.43	0.72	0.84
10	A'	625	606	8.80	35.72	0.12	0.22
11	A'	354	343	7.77	2.66	0.28	0.44
12	A'	271	263	0.47	2.91	0.70	0.83
13	A'	217	210	0.63	0.07	0.54	0.70
14	A"	3139	3043	6.33	46.11	0.75	0.86
15	A"	3126	3030	0.30	12.70	0.75	0.86
16	A"	3025	2932	11.28	0.52	0.75	0.86
17	A"	1466	1421	0.06	24.43	0.75	0.86
18	A"	1449	1404	10.65	1.76	0.75	0.86
19	A"	1326	1285	0.44	0.18	0.75	0.86
20	A"	928	899	4.29	5.24	0.75	0.86
21	A"	888	861	1.42	0.58	0.75	0.86
22	A"	654	634	17.63	22.22	0.75	0.86
23	A"	299	290	8.55	4.79	0.75	0.86
24	A"	162	157	0.00	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.265	0.439	0.000
O2	-1.121	1.086	0.000
C3	0.265	-0.799	1.380
C4	0.265	-0.799	-1.380
H5	1.191	-1.385	1.367
H6	1.191	-1.385	-1.367
H7	0.197	-0.229	2.311
H8	0.197	-0.229	-2.311
H9	-0.614	-1.444	1.278
H10	-0.614	-1.444	-1.278

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5295	1.8541	1.8541	2.4605	2.4605	2.4067	2.4067	2.4395	2.4395
O2	1.5295		2.7164	2.7164	3.6498	3.6498	2.9678	2.9678	2.8791	2.8791
C3	1.8541	2.7164		2.7606	1.0963	2.9581	1.0941	3.7361	1.0953	2.8733
C4	1.8541	2.7164	2.7606		2.9581	1.0963	3.7361	1.0941	2.8733	1.0953
H5	2.4605	3.6498	1.0963	2.9581		2.7342	1.7937	3.9821	1.8090	3.2033
H6	2.4605	3.6498	2.9581	1.0963	2.7342		3.9821	1.7937	3.2033	1.8090
H7	2.4067	2.9678	1.0941	3.7361	1.7937	3.9821		4.6227	1.7901	3.8756
H8	2.4067	2.9678	3.7361	1.0941	3.9821	1.7937	4.6227		3.8756	1.7901
H9	2.4395	2.8791	1.0953	2.8733	1.8090	3.2033	1.7901	3.8756		2.5560
H10	2.4395	2.8791	2.8733	1.0953	3.2033	1.8090	3.8756	1.7901	2.5560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.360	S1	C3	H7	106.576
S1	C3	H9	108.875	S1	C4	H6	110.360
S1	C4	H8	106.576	S1	C4	H10	108.875
O2	S1	C3	106.406	O2	S1	C4	106.406
C3	S1	C4	96.227	H5	C3	H7	109.949
H5	C3	H9	111.268	H6	C4	H8	109.949
H6	C4	H10	111.268	H7	C3	H9	109.694
H8	C4	H10	109.694

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

using model chemistry: B3LYP/CEP-121G*

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	0.610
2	O	-0.556
3	C	-0.606
4	C	-0.606
5	H	0.173
6	H	0.173
7	H	0.213
8	H	0.213
9	H	0.194
10	H	0.194

	x	y	z	Total
	2.706	-3.108	0.000	4.121
CHELPG
AIM
ESP

	x	y	z
x	6.376	-0.868	0.000
y	-0.868	7.168	0.000
z	0.000	0.000	7.983

<r²>	86.696
(<r²>)^1/2	9.311

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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