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	hartrees
Energy at 0K	-550.443568
Energy at 298.15K	-550.450513
HF Energy	-550.443568
Nuclear repulsion energy	183.154003

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'	3182	3044	4.06	108.92	0.73	0.84
2	A'	3176	3038	7.73	96.38	0.72	0.84
3	A'	3077	2943	4.70	192.44	0.00	0.00
4	A'	1542	1476	33.89	3.16	0.75	0.86
5	A'	1518	1452	4.90	31.58	0.72	0.84
6	A'	1411	1350	22.58	2.14	0.49	0.65
7	A'	1147	1097	94.15	6.20	0.38	0.55
8	A'	1064	1018	31.33	7.12	0.62	0.77
9	A'	992	949	13.13	8.58	0.73	0.84
10	A'	655	627	13.31	22.77	0.11	0.20
11	A'	369	353	6.84	1.33	0.33	0.50
12	A'	300	287	0.83	1.36	0.74	0.85
13	A'	235	225	0.56	0.13	0.61	0.76
14	A"	3180	3042	2.49	31.54	0.75	0.86
15	A"	3173	3035	0.06	8.75	0.75	0.86
16	A"	3075	2942	2.99	0.07	0.75	0.86
17	A"	1523	1457	1.09	41.23	0.75	0.86
18	A"	1501	1436	17.71	4.36	0.75	0.86
19	A"	1390	1330	12.50	3.14	0.75	0.86
20	A"	963	921	6.89	6.85	0.75	0.86
21	A"	929	889	5.71	0.78	0.75	0.86
22	A"	678	649	28.76	12.76	0.75	0.86
23	A"	296	284	5.22	3.17	0.75	0.86
24	A"	181	174	0.02	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.252	0.429	0.000
O2	-1.072	1.137	0.000
C3	0.252	-0.809	1.328
C4	0.252	-0.809	-1.328
H5	1.167	-1.404	1.281
H6	1.167	-1.404	-1.281
H7	0.212	-0.278	2.280
H8	0.212	-0.278	-2.280
H9	-0.627	-1.451	1.241
H10	-0.627	-1.451	-1.241

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5015	1.8158	1.8158	2.4163	2.4163	2.3878	2.3878	2.4185	2.4185
O2	1.5015		2.7027	2.7027	3.6209	3.6209	2.9750	2.9750	2.9046	2.9046
C3	1.8158	2.7027		2.6561	1.0922	2.8278	1.0912	3.6475	1.0925	2.7901
C4	1.8158	2.7027	2.6561		2.8278	1.0922	3.6475	1.0912	2.7901	1.0925
H5	2.4163	3.6209	1.0922	2.8278		2.5616	1.7831	3.8551	1.7951	3.0950
H6	2.4163	3.6209	2.8278	1.0922	2.5616		3.8551	1.7831	3.0950	1.7951
H7	2.3878	2.9750	1.0912	3.6475	1.7831	3.8551		4.5607	1.7783	3.8053
H8	2.3878	2.9750	3.6475	1.0912	3.8551	1.7831	4.5607		3.8053	1.7783
H9	2.4185	2.9046	1.0925	2.7901	1.7951	3.0950	1.7783	3.8053		2.4816
H10	2.4185	2.9046	2.7901	1.0925	3.0950	1.7951	3.8053	1.7783	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.879	S1	C3	H7	107.833
S1	C3	H9	110.027	S1	C4	H6	109.879
S1	C4	H8	107.833	S1	C4	H10	110.027
O2	S1	C3	108.754	O2	S1	C4	108.754
C3	S1	C4	94.005	H5	C3	H7	109.503
H5	C3	H9	110.506	H6	C4	H8	109.503
H6	C4	H10	110.506	H7	C3	H9	109.042
H8	C4	H10	109.042

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

using model chemistry: B1B95/3-21G

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	0.820
2	O	-0.535
3	C	-0.868
4	C	-0.868
5	H	0.228
6	H	0.228
7	H	0.252
8	H	0.252
9	H	0.245
10	H	0.245

	x	y	z	Total
	2.170	-2.877	0.000	3.604
CHELPG
AIM
ESP

	x	y	z
x	5.100	-0.830	0.000
y	-0.830	5.810	0.000
z	0.000	0.000	6.353

<r²>	102.148
(<r²>)^1/2	10.107

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

using model chemistry: B1B95/3-21G

States and conformations

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