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	hartrees
Energy at 0K	-550.500710
Energy at 298.15K	-550.507518
HF Energy	-550.500710
Nuclear repulsion energy	181.116405

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'	3142	3034	6.92	116.65	0.72	0.84
2	A'	3137	3029	15.08	101.43	0.73	0.85
3	A'	3043	2939	7.68	201.79	0.00	0.00
4	A'	1545	1492	27.55	3.02	0.75	0.86
5	A'	1521	1469	3.81	32.37	0.72	0.84
6	A'	1399	1351	13.64	2.15	0.38	0.55
7	A'	1106	1068	81.98	5.65	0.36	0.53
8	A'	1052	1016	27.36	8.02	0.63	0.77
9	A'	973	940	14.89	9.93	0.72	0.84
10	A'	612	591	13.80	24.48	0.11	0.19
11	A'	357	345	5.81	1.69	0.32	0.49
12	A'	290	280	0.65	1.53	0.74	0.85
13	A'	226	218	0.52	0.14	0.61	0.76
14	A"	3140	3033	6.08	34.51	0.75	0.86
15	A"	3133	3025	0.03	7.93	0.75	0.86
16	A"	3041	2937	5.92	0.05	0.75	0.86
17	A"	1526	1474	0.75	41.84	0.75	0.86
18	A"	1505	1454	13.88	4.36	0.75	0.86
19	A"	1377	1329	5.19	2.93	0.75	0.86
20	A"	949	917	5.24	7.52	0.75	0.86
21	A"	917	886	3.73	0.96	0.75	0.86
22	A"	635	613	28.08	13.73	0.75	0.86
23	A"	285	275	4.07	3.50	0.75	0.86
24	A"	174	168	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.436	0.000
O2	-1.080	1.159	0.000
C3	0.254	-0.825	1.342
C4	0.254	-0.825	-1.342
H5	1.173	-1.420	1.287
H6	1.173	-1.420	-1.287
H7	0.218	-0.290	2.298
H8	0.218	-0.290	-2.298
H9	-0.630	-1.467	1.253
H10	-0.630	-1.467	-1.253

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5175	1.8417	1.8417	2.4384	2.4384	2.4100	2.4100	2.4437	2.4437
O2	1.5175		2.7417	2.7417	3.6583	3.6583	3.0107	3.0107	2.9439	2.9439
C3	1.8417	2.7417		2.6849	1.0961	2.8480	1.0949	3.6792	1.0962	2.8157
C4	1.8417	2.7417	2.6849		2.8480	1.0961	3.6792	1.0949	2.8157	1.0962
H5	2.4384	3.6583	1.0961	2.8480		2.5734	1.7916	3.8775	1.8032	3.1143
H6	2.4384	3.6583	2.8480	1.0961	2.5734		3.8775	1.7916	3.1143	1.8032
H7	2.4100	3.0107	1.0949	3.6792	1.7916	3.8775		4.5951	1.7872	3.8349
H8	2.4100	3.0107	3.6792	1.0949	3.8775	1.7916	4.5951		3.8349	1.7872
H9	2.4437	2.9439	1.0962	2.8157	1.8032	3.1143	1.7872	3.8349		2.5053
H10	2.4437	2.9439	2.8157	1.0962	3.1143	1.8032	3.8349	1.7872	2.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.570	S1	C3	H7	107.565
S1	C3	H9	109.959	S1	C4	H6	109.570
S1	C4	H8	107.565	S1	C4	H10	109.959
O2	S1	C3	109.027	O2	S1	C4	109.027
C3	S1	C4	93.590	H5	C3	H7	109.708
H5	C3	H9	110.679	H6	C4	H8	109.708
H6	C4	H10	110.679	H7	C3	H9	109.303
H8	C4	H10	109.303

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

using model chemistry: TPSSh/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	0.802
2	O	-0.522
3	C	-0.842
4	C	-0.842
5	H	0.221
6	H	0.221
7	H	0.244
8	H	0.244
9	H	0.238
10	H	0.238

	x	y	z	Total
	2.057	-2.791	0.000	3.468
CHELPG
AIM
ESP

	x	y	z
x	5.209	-0.889	0.000
y	-0.889	6.022	0.000
z	0.000	0.000	6.560

<r²>	104.177
(<r²>)^1/2	10.207

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

using model chemistry: TPSSh/3-21G*

States and conformations

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