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	hartrees
Energy at 0K	-553.130828
Energy at 298.15K	-553.137434
HF Energy	-553.130828
Nuclear repulsion energy	180.427522

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'	3077	3060	5.70	101.21	0.70	0.82
2	A'	3070	3053	16.06	98.13	0.75	0.86
3	A'	2970	2953	6.91	214.57	0.00	0.00
4	A'	1439	1431	10.61	1.79	0.75	0.86
5	A'	1417	1409	1.88	22.75	0.71	0.83
6	A'	1281	1274	3.40	1.04	0.25	0.40
7	A'	1073	1067	96.82	8.40	0.32	0.49
8	A'	978	973	18.24	5.00	0.64	0.78
9	A'	909	904	6.29	7.18	0.71	0.83
10	A'	573	570	10.70	23.36	0.11	0.19
11	A'	346	344	4.37	1.60	0.23	0.38
12	A'	270	269	0.44	1.79	0.70	0.82
13	A'	209	208	0.35	0.07	0.55	0.71
14	A"	3076	3059	4.25	36.42	0.75	0.86
15	A"	3066	3049	0.29	8.77	0.75	0.86
16	A"	2967	2951	4.80	0.29	0.75	0.86
17	A"	1420	1412	0.00	26.88	0.75	0.86
18	A"	1404	1396	5.06	2.57	0.75	0.86
19	A"	1258	1251	0.32	1.24	0.75	0.86
20	A"	879	874	6.14	4.28	0.75	0.86
21	A"	847	842	2.06	0.67	0.75	0.86
22	A"	595	591	18.66	12.52	0.75	0.86
23	A"	289	287	4.47	2.98	0.75	0.86
24	A"	164	163	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.442	0.000
O2	-1.093	1.114	0.000
C3	0.257	-0.814	1.376
C4	0.257	-0.814	-1.376
H5	1.181	-1.410	1.334
H6	1.181	-1.410	-1.334
H7	0.219	-0.246	2.315
H8	0.219	-0.246	-2.315
H9	-0.633	-1.451	1.284
H10	-0.633	-1.451	-1.284

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5082	1.8628	1.8628	2.4618	2.4618	2.4156	2.4156	2.4544	2.4544
O2	1.5082		2.7262	2.7262	3.6493	3.6493	2.9881	2.9881	2.9048	2.9048
C3	1.8628	2.7262		2.7527	1.0998	2.9251	1.0980	3.7353	1.0993	2.8768
C4	1.8628	2.7262	2.7527		2.9251	1.0998	3.7353	1.0980	2.8768	1.0993
H5	2.4618	3.6493	1.0998	2.9251		2.6688	1.8007	3.9499	1.8152	3.1855
H6	2.4618	3.6493	2.9251	1.0998	2.6688		3.9499	1.8007	3.1855	1.8152
H7	2.4156	2.9881	1.0980	3.7353	1.8007	3.9499		4.6308	1.8006	3.8900
H8	2.4156	2.9881	3.7353	1.0980	3.9499	1.8007	4.6308		3.8900	1.8006
H9	2.4544	2.9048	1.0993	2.8768	1.8152	3.1855	1.8006	3.8900		2.5676
H10	2.4544	2.9048	2.8768	1.0993	3.1855	1.8152	3.8900	1.8006	2.5676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.698	S1	C3	H7	106.465
S1	C3	H9	109.179	S1	C4	H6	109.698
S1	C4	H8	106.465	S1	C4	H10	109.179
O2	S1	C3	107.481	O2	S1	C4	107.481
C3	S1	C4	95.269	H5	C3	H7	110.037
H5	C3	H9	111.272	H6	C4	H8	110.037
H6	C4	H10	111.272	H7	C3	H9	110.068
H8	C4	H10	110.068

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.261
2	O	-0.317
3	C	-0.368
4	C	-0.368
5	H	0.122
6	H	0.122
7	H	0.140
8	H	0.140
9	H	0.135
10	H	0.135

	x	y	z	Total
	2.021	-2.806	0.000	3.458
CHELPG
AIM
ESP

	x	y	z
x	6.051	-0.771	0.000
y	-0.771	6.915	0.000
z	0.000	0.000	7.677

<r²>	104.759
(<r²>)^1/2	10.235

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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