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	hartrees
Energy at 0K	-550.291665
Energy at 298.15K	-550.298100
HF Energy	-550.291665
Nuclear repulsion energy	174.639491

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'	3224	3077	1.24	103.73	0.73	0.84
2	A'	3219	3073	3.98	86.22	0.73	0.85
3	A'	3102	2961	4.18	178.57	0.00	0.01
4	A'	1537	1467	35.79	2.88	0.72	0.84
5	A'	1513	1444	6.79	27.74	0.73	0.84
6	A'	1381	1318	9.49	0.53	0.37	0.54
7	A'	1039	992	29.44	9.22	0.70	0.82
8	A'	1013	967	17.67	5.72	0.61	0.76
9	A'	882	842	31.09	8.44	0.67	0.80
10	A'	577	551	9.59	40.16	0.10	0.18
11	A'	307	293	4.70	2.47	0.43	0.60
12	A'	257	245	1.72	2.80	0.75	0.86
13	A'	180	172	1.01	0.23	0.61	0.75
14	A"	3222	3076	0.81	29.78	0.75	0.86
15	A"	3216	3070	0.02	6.85	0.75	0.86
16	A"	3101	2960	2.33	0.63	0.75	0.86
17	A"	1519	1450	1.96	36.42	0.75	0.86
18	A"	1497	1429	16.80	4.20	0.75	0.86
19	A"	1354	1292	2.30	0.15	0.75	0.86
20	A"	951	908	1.96	7.63	0.75	0.86
21	A"	919	877	1.51	1.95	0.75	0.86
22	A"	601	573	16.55	23.84	0.75	0.86
23	A"	236	225	4.15	5.92	0.75	0.86
24	A"	128	122	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.277	0.447	0.000
O2	-1.176	1.185	0.000
C3	0.277	-0.851	1.392
C4	0.277	-0.851	-1.392
H5	1.187	-1.444	1.298
H6	1.187	-1.444	-1.298
H7	0.263	-0.301	2.333
H8	0.263	-0.301	-2.333
H9	-0.621	-1.463	1.295
H10	-0.621	-1.463	-1.295

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6297	1.9031	1.9031	2.4672	2.4672	2.4497	2.4497	2.4757	2.4757
O2	1.6297		2.8628	2.8628	3.7659	3.7659	3.1179	3.1179	2.9996	2.9996
C3	1.9031	2.8628		2.7840	1.0905	2.9011	1.0897	3.7651	1.0908	2.8987
C4	1.9031	2.8628	2.7840		2.9011	1.0905	3.7651	1.0897	2.8987	1.0908
H5	2.4672	3.7659	1.0905	2.9011		2.5959	1.7975	3.9169	1.8090	3.1619
H6	2.4672	3.7659	2.9011	1.0905	2.5959		3.9169	1.7975	3.1619	1.8090
H7	2.4497	3.1179	1.0897	3.7651	1.7975	3.9169		4.6653	1.7905	3.9105
H8	2.4497	3.1179	3.7651	1.0897	3.9169	1.7975	4.6653		3.9105	1.7905
H9	2.4757	2.9996	1.0908	2.8987	1.8090	3.1619	1.7905	3.9105		2.5907
H10	2.4757	2.9996	2.8987	1.0908	3.1619	1.8090	3.9105	1.7905	2.5907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	107.901	S1	C3	H7	106.697
S1	C3	H9	108.503	S1	C4	H6	107.901
S1	C4	H8	106.697	S1	C4	H10	108.503
O2	S1	C3	108.009	O2	S1	C4	108.009
C3	S1	C4	94.014	H5	C3	H7	111.067
H5	C3	H9	112.056	H6	C4	H8	111.067
H6	C4	H10	112.056	H7	C3	H9	110.403
H8	C4	H10	110.403

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

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	S	0.894
2	O	-0.605
3	C	-0.927
4	C	-0.927
5	H	0.245
6	H	0.245
7	H	0.272
8	H	0.272
9	H	0.266
10	H	0.266

	x	y	z	Total
	2.540	-3.233	0.000	4.112
CHELPG
AIM
ESP

	x	y	z
x	5.395	-1.239	0.000
y	-1.239	6.286	0.000
z	0.000	0.000	6.913

<r²>	110.163
(<r²>)^1/2	10.496

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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