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	hartrees
Energy at 0K	-550.443568
Energy at 298.15K	-550.450501
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	3038	4.06	108.92	0.73	0.84
2	A'	3176	3032	7.73	96.38	0.72	0.84
3	A'	3077	2938	4.70	192.44	0.00	0.00
4	A'	1542	1473	33.89	3.16	0.75	0.86
5	A'	1518	1449	4.90	31.58	0.72	0.84
6	A'	1411	1347	22.58	2.14	0.49	0.65
7	A'	1147	1095	94.15	6.20	0.38	0.55
8	A'	1064	1016	31.33	7.12	0.62	0.77
9	A'	992	947	13.13	8.58	0.73	0.84
10	A'	655	626	13.31	22.77	0.11	0.20
11	A'	369	352	6.84	1.33	0.33	0.50
12	A'	300	287	0.83	1.36	0.74	0.85
13	A'	235	224	0.56	0.13	0.61	0.76
14	A"	3180	3036	2.49	31.54	0.75	0.86
15	A"	3173	3030	0.06	8.75	0.75	0.86
16	A"	3075	2937	2.99	0.07	0.75	0.86
17	A"	1523	1454	1.09	41.23	0.75	0.86
18	A"	1501	1434	17.71	4.36	0.75	0.86
19	A"	1390	1327	12.50	3.14	0.75	0.86
20	A"	963	919	6.89	6.85	0.75	0.86
21	A"	929	887	5.71	0.78	0.75	0.86
22	A"	678	648	28.76	12.76	0.75	0.86
23	A"	296	283	5.22	3.17	0.75	0.86
24	A"	181	173	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)