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	hartrees
Energy at 0K	-546.718554
Energy at 298.15K	-546.724651
HF Energy	-546.718554
Nuclear repulsion energy	172.795077

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'	3500	3123	0.28	60.21	0.73	0.85
2	A'	3498	3121	1.63	44.37	0.73	0.84
3	A'	3295	2940	2.53	80.59	0.00	0.01
4	A'	1664	1485	6.98	1.25	0.66	0.80
5	A'	1653	1475	1.68	24.56	0.72	0.84
6	A'	1446	1290	0.17	0.52	0.41	0.58
7	A'	1007	898	6.97	6.93	0.51	0.67
8	A'	1004	896	37.03	4.47	0.67	0.80
9	A'	906	808	16.51	8.63	0.54	0.70
10	A'	635	566	30.43	29.61	0.12	0.21
11	A'	333	297	5.39	2.11	0.38	0.55
12	A'	271	242	0.15	2.26	0.66	0.80
13	A'	145	129	0.17	0.15	0.73	0.84
14	A"	3498	3122	0.40	12.94	0.75	0.86
15	A"	3497	3121	0.01	6.26	0.75	0.86
16	A"	3294	2940	5.84	0.66	0.75	0.86
17	A"	1659	1480	0.54	30.07	0.75	0.86
18	A"	1648	1471	3.35	4.32	0.75	0.86
19	A"	1422	1269	4.96	0.55	0.75	0.86
20	A"	929	829	3.19	5.49	0.75	0.86
21	A"	908	811	1.73	0.83	0.75	0.86
22	A"	591	528	45.92	21.69	0.75	0.86
23	A"	270	241	0.70	5.63	0.75	0.86
24	A"	102	91	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.283	0.487	0.000
O2	-1.206	1.136	0.000
C3	0.283	-0.858	1.406
C4	0.283	-0.858	-1.406
H5	1.171	-1.496	1.292
H6	1.171	-1.496	-1.292
H7	0.318	-0.336	2.372
H8	0.318	-0.336	-2.372
H9	-0.634	-1.461	1.341
H10	-0.634	-1.461	-1.341

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6241	1.9463	1.9463	2.5278	2.5278	2.5107	2.5107	2.5369	2.5369
O2	1.6241		2.8585	2.8585	3.7741	3.7741	3.1800	3.1800	2.9781	2.9781
C3	1.9463	2.8585		2.8118	1.0988	2.9106	1.0986	3.8137	1.0990	2.9581
C4	1.9463	2.8585	2.8118		2.9106	1.0988	3.8137	1.0986	2.9581	1.0990
H5	2.5278	3.7741	1.0988	2.9106		2.5835	1.7999	3.9362	1.8057	3.1924
H6	2.5278	3.7741	2.9106	1.0988	2.5835		3.9362	1.7999	3.1924	1.8057
H7	2.5107	3.1800	1.0986	3.8137	1.7999	3.9362		4.7433	1.7980	3.9946
H8	2.5107	3.1800	3.8137	1.0986	3.9362	1.7999	4.7433		3.9946	1.7980
H9	2.5369	2.9781	1.0990	2.9581	1.8057	3.1924	1.7980	3.9946		2.6826
H10	2.5369	2.9781	2.9581	1.0990	3.1924	1.8057	3.9946	1.7980	2.6826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.029	S1	C3	H7	107.819
S1	C3	H9	109.669	S1	C4	H6	109.029
S1	C4	H8	107.819	S1	C4	H10	109.669
O2	S1	C3	106.026	O2	S1	C4	106.026
C3	S1	C4	92.496	H5	C3	H7	109.985
H5	C3	H9	110.493	H6	C4	H8	109.985
H6	C4	H10	110.493	H7	C3	H9	109.797
H8	C4	H10	109.797

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

using model chemistry: B3LYP/STO-3G

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	0.510
2	O	-0.369
3	C	-0.304
4	C	-0.304
5	H	0.075
6	H	0.075
7	H	0.078
8	H	0.078
9	H	0.080
10	H	0.080

	x	y	z	Total
	1.927	-1.562	0.000	2.480
CHELPG
AIM
ESP

	x	y	z
x	3.142	-1.205	0.000
y	-1.205	3.923	0.000
z	0.000	0.000	4.618

<r²>	110.193
(<r²>)^1/2	10.497

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

using model chemistry: B3LYP/STO-3G

States and conformations

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