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	hartrees
Energy at 0K	-553.065703
Energy at 298.15K	-553.072633
HF Energy	-553.065703
Nuclear repulsion energy	183.369709

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'	3207	3037	2.30	111.53	0.70	0.82
2	A'	3199	3030	7.33	101.05	0.74	0.85
3	A'	3095	2931	4.59	204.90	0.00	0.01
4	A'	1510	1430	23.76	3.06	0.74	0.85
5	A'	1484	1406	3.37	26.16	0.73	0.84
6	A'	1377	1304	10.86	0.57	0.74	0.85
7	A'	1126	1066	124.90	6.83	0.46	0.63
8	A'	1048	992	23.22	6.85	0.64	0.78
9	A'	983	931	10.56	7.87	0.74	0.85
10	A'	685	649	8.10	28.34	0.12	0.22
11	A'	368	348	9.02	1.12	0.27	0.43
12	A'	292	277	0.93	1.51	0.73	0.84
13	A'	240	227	0.63	0.06	0.44	0.61
14	A"	3207	3037	1.18	39.13	0.75	0.86
15	A"	3196	3027	0.00	6.79	0.75	0.86
16	A"	3094	2930	2.47	0.36	0.75	0.86
17	A"	1490	1411	0.78	32.03	0.75	0.86
18	A"	1470	1392	10.39	4.58	0.75	0.86
19	A"	1353	1281	2.32	1.07	0.75	0.86
20	A"	953	903	6.66	6.18	0.75	0.86
21	A"	913	864	3.31	0.49	0.75	0.86
22	A"	714	676	17.96	16.80	0.75	0.86
23	A"	302	286	8.70	3.17	0.75	0.86
24	A"	181	172	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.259	0.431	0.000
O2	-1.097	1.077	0.000
C3	0.259	-0.787	1.346
C4	0.259	-0.787	-1.346
H5	1.175	-1.384	1.315
H6	1.175	-1.384	-1.315
H7	0.208	-0.232	2.284
H8	0.208	-0.232	-2.284
H9	-0.626	-1.420	1.248
H10	-0.626	-1.420	-1.248

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5024	1.8153	1.8153	2.4211	2.4211	2.3787	2.3787	2.4023	2.4023
O2	1.5024		2.6695	2.6695	3.5980	3.5980	2.9382	2.9382	2.8314	2.8314
C3	1.8153	2.6695		2.6915	1.0928	2.8767	1.0912	3.6722	1.0930	2.8133
C4	1.8153	2.6695	2.6915		2.8767	1.0928	3.6722	1.0912	2.8133	1.0930
H5	2.4211	3.5980	1.0928	2.8767		2.6310	1.7883	3.9007	1.8023	3.1332
H6	2.4211	3.5980	2.8767	1.0928	2.6310		3.9007	1.7883	3.1332	1.8023
H7	2.3787	2.9382	1.0912	3.6722	1.7883	3.9007		4.5677	1.7834	3.8190
H8	2.3787	2.9382	3.6722	1.0912	3.9007	1.7883	4.5677		3.8190	1.7834
H9	2.4023	2.8314	1.0930	2.8133	1.8023	3.1332	1.7834	3.8190		2.4967
H10	2.4023	2.8314	2.8133	1.0930	3.1332	1.8023	3.8190	1.7834	2.4967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.230	S1	C3	H7	107.208
S1	C3	H9	108.833	S1	C4	H6	110.230
S1	C4	H8	107.208	S1	C4	H10	108.833
O2	S1	C3	106.764	O2	S1	C4	106.764
C3	S1	C4	95.690	H5	C3	H7	109.928
H5	C3	H9	111.082	H6	C4	H8	109.928
H6	C4	H10	111.082	H7	C3	H9	109.471
H8	C4	H10	109.471

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

using model chemistry: M06-2X/6-31G*

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	0.781
2	O	-0.663
3	C	-0.676
4	C	-0.676
5	H	0.189
6	H	0.189
7	H	0.219
8	H	0.219
9	H	0.209
10	H	0.209

	x	y	z	Total
	2.612	-3.124	0.000	4.072
CHELPG
AIM
ESP

	x	y	z
x	5.619	-0.796	0.000
y	-0.796	6.185	0.000
z	0.000	0.000	6.878

<r²>	101.812
(<r²>)^1/2	10.090

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

using model chemistry: M06-2X/6-31G*

States and conformations

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