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	hartrees
Energy at 0K	-550.250484
Energy at 298.15K	-550.256518
HF Energy	-550.250484
Nuclear repulsion energy	169.809339

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'	3123	3106	4.67	96.47	0.71	0.83
2	A'	3119	3102	13.03	94.21	0.75	0.86
3	A'	3006	2990	5.52	184.47	0.00	0.01
4	A'	1495	1487	21.54	2.71	0.73	0.85
5	A'	1474	1466	4.42	28.36	0.71	0.83
6	A'	1288	1281	2.69	0.14	0.63	0.78
7	A'	955	950	31.02	9.32	0.75	0.86
8	A'	939	934	10.57	7.90	0.55	0.71
9	A'	846	841	25.41	11.79	0.64	0.78
10	A'	474	472	12.07	34.97	0.09	0.17
11	A'	284	283	3.37	3.87	0.35	0.52
12	A'	233	232	0.77	3.39	0.74	0.85
13	A'	152	151	0.52	0.18	0.54	0.70
14	A"	3122	3104	5.07	27.50	0.75	0.86
15	A"	3115	3098	0.44	6.29	0.75	0.86
16	A"	3004	2988	3.74	0.71	0.75	0.86
17	A"	1481	1472	0.98	36.55	0.75	0.86
18	A"	1462	1454	9.64	4.71	0.75	0.86
19	A"	1262	1255	0.11	0.08	0.75	0.86
20	A"	875	871	1.28	7.82	0.75	0.86
21	A"	843	839	0.72	3.01	0.75	0.86
22	A"	483	480	17.94	21.02	0.75	0.86
23	A"	224	223	1.81	6.61	0.75	0.86
24	A"	109	109	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.278	0.474	0.000
O2	-1.184	1.235	0.000
C3	0.278	-0.900	1.443
C4	0.278	-0.900	-1.443
H5	1.209	-1.472	1.336
H6	1.209	-1.472	-1.336
H7	0.248	-0.341	2.386
H8	0.248	-0.341	-2.386
H9	-0.616	-1.523	1.318
H10	-0.616	-1.523	-1.318

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6482	1.9923	1.9923	2.5379	2.5379	2.5216	2.5216	2.5545	2.5545
O2	1.6482		2.9628	2.9628	3.8526	3.8526	3.1984	3.1984	3.1091	3.1091
C3	1.9923	2.9628		2.8852	1.0979	2.9862	1.0965	3.8691	1.0973	2.9679
C4	1.9923	2.9628	2.8852		2.9862	1.0979	3.8691	1.0965	2.9679	1.0973
H5	2.5379	3.8526	1.0979	2.9862		2.6729	1.8174	4.0071	1.8264	3.2218
H6	2.5379	3.8526	2.9862	1.0979	2.6729		4.0071	1.8174	3.2218	1.8264
H7	2.5216	3.1984	1.0965	3.8691	1.8174	4.0071		4.7717	1.8122	3.9825
H8	2.5216	3.1984	3.8691	1.0965	4.0071	1.8174	4.7717		3.9825	1.8122
H9	2.5545	3.1091	1.0973	2.9679	1.8264	3.2218	1.8122	3.9825		2.6356
H10	2.5545	3.1091	2.9679	1.0973	3.2218	1.8264	3.9825	1.8122	2.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	106.824	S1	C3	H7	105.760
S1	C3	H9	108.010	S1	C4	H6	106.824
S1	C4	H8	105.760	S1	C4	H10	108.010
O2	S1	C3	108.574	O2	S1	C4	108.574
C3	S1	C4	92.785	H5	C3	H7	111.824
H5	C3	H9	112.612	H6	C4	H8	111.824
H6	C4	H10	112.612	H7	C3	H9	111.388
H8	C4	H10	111.388

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

using model chemistry: BLYP/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	0.758
2	O	-0.517
3	C	-0.766
4	C	-0.766
5	H	0.202
6	H	0.202
7	H	0.223
8	H	0.223
9	H	0.220
10	H	0.220

	x	y	z	Total
	2.106	-2.731	0.000	3.449
CHELPG
AIM
ESP

	x	y	z
x	5.578	-1.380	0.000
y	-1.380	6.853	0.000
z	0.000	0.000	7.500

<r²>	115.971
(<r²>)^1/2	10.769

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

using model chemistry: BLYP/3-21G

States and conformations

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