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	hartrees
Energy at 0K	-553.256441
Energy at 298.15K	-553.263227
HF Energy	-553.256441
Nuclear repulsion energy	182.091043

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'	3152	3036	7.92	108.85	0.70	0.83
2	A'	3144	3029	22.08	111.11	0.75	0.86
3	A'	3042	2931	12.52	246.03	0.00	0.00
4	A'	1505	1449	22.30	1.33	0.69	0.82
5	A'	1481	1426	4.24	19.90	0.70	0.82
6	A'	1361	1311	9.28	1.15	0.13	0.23
7	A'	1071	1031	122.16	5.87	0.38	0.55
8	A'	1033	995	17.90	2.87	0.61	0.75
9	A'	964	928	16.71	5.54	0.69	0.82
10	A'	625	602	10.39	26.13	0.13	0.23
11	A'	352	339	7.67	2.48	0.45	0.62
12	A'	273	263	0.27	2.79	0.71	0.83
13	A'	225	217	0.52	0.13	0.54	0.70
14	A"	3151	3035	5.71	44.55	0.75	0.86
15	A"	3140	3024	0.05	9.48	0.75	0.86
16	A"	3040	2928	8.95	0.54	0.75	0.86
17	A"	1485	1431	0.02	24.12	0.75	0.86
18	A"	1467	1413	9.85	1.77	0.75	0.86
19	A"	1334	1285	1.62	0.36	0.75	0.86
20	A"	935	901	5.81	4.25	0.75	0.86
21	A"	895	862	1.85	0.53	0.75	0.86
22	A"	650	626	19.94	16.61	0.75	0.86
23	A"	295	285	8.44	4.31	0.75	0.86
24	A"	172	166	0.01	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.261	0.436	0.000
O2	-1.104	1.085	0.000
C3	0.261	-0.796	1.359
C4	0.261	-0.796	-1.359
H5	1.169	-1.402	1.320
H6	1.169	-1.402	-1.320
H7	0.228	-0.234	2.292
H8	0.228	-0.234	-2.292
H9	-0.634	-1.415	1.269
H10	-0.634	-1.415	-1.269

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5114	1.8345	1.8345	2.4382	2.4382	2.3880	2.3880	2.4158	2.4158
O2	1.5114		2.6924	2.6924	3.6184	3.6184	2.9607	2.9607	2.8421	2.8421
C3	1.8345	2.6924		2.7170	1.0919	2.8921	1.0899	3.6934	1.0914	2.8434
C4	1.8345	2.6924	2.7170		2.8921	1.0919	3.6934	1.0899	2.8434	1.0914
H5	2.4382	3.6184	1.0919	2.8921		2.6396	1.7870	3.9105	1.8037	3.1545
H6	2.4382	3.6184	2.8921	1.0919	2.6396		3.9105	1.7870	3.1545	1.8037
H7	2.3880	2.9607	1.0899	3.6934	1.7870	3.9105		4.5833	1.7839	3.8485
H8	2.3880	2.9607	3.6934	1.0899	3.9105	1.7870	4.5833		3.8485	1.7839
H9	2.4158	2.8421	1.0914	2.8434	1.8037	3.1545	1.7839	3.8485		2.5372
H10	2.4158	2.8421	2.8434	1.0914	3.1545	1.8037	3.8485	1.7839	2.5372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.261	S1	C3	H7	106.704
S1	C3	H9	108.635	S1	C4	H6	110.261
S1	C4	H8	106.704	S1	C4	H10	108.635
O2	S1	C3	106.760	O2	S1	C4	106.760
C3	S1	C4	95.557	H5	C3	H7	109.982
H5	C3	H9	111.409	H6	C4	H8	109.982
H6	C4	H10	111.409	H7	C3	H9	109.727
H8	C4	H10	109.727

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

using model chemistry: TPSSh/6-311G*

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	0.664
2	O	-0.577
3	C	-0.777
4	C	-0.777
5	H	0.232
6	H	0.232
7	H	0.256
8	H	0.256
9	H	0.245
10	H	0.245

	x	y	z	Total
	2.630	-3.151	0.000	4.104
CHELPG
AIM
ESP

	x	y	z
x	5.983	-0.803	0.000
y	-0.803	6.882	0.000
z	0.000	0.000	7.519

<r²>	103.295
(<r²>)^1/2	10.163

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

using model chemistry: TPSSh/6-311G*

States and conformations

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