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	hartrees
Energy at 0K	-553.315055
Energy at 298.15K	-553.321887
HF Energy	-553.315055
Nuclear repulsion energy	183.716428

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'	3140	3140	5.13	100.03	0.69	0.82
2	A'	3132	3132	14.70	98.88	0.75	0.86
3	A'	3033	3033	8.74	299.97	0.00	0.00
4	A'	1485	1485	15.46	1.54	0.75	0.86
5	A'	1464	1464	3.44	12.76	0.71	0.83
6	A'	1334	1334	7.83	1.36	0.11	0.20
7	A'	1115	1115	131.71	10.32	0.48	0.64
8	A'	1021	1021	15.53	1.41	0.49	0.66
9	A'	951	951	6.94	3.25	0.71	0.83
10	A'	636	636	7.91	25.47	0.11	0.20
11	A'	360	360	5.95	1.73	0.39	0.56
12	A'	272	272	0.32	2.55	0.71	0.83
13	A'	223	223	0.36	0.11	0.63	0.77
14	A"	3140	3140	2.82	40.73	0.75	0.86
15	A"	3128	3128	0.14	10.43	0.75	0.86
16	A"	3031	3031	5.27	0.85	0.75	0.86
17	A"	1467	1467	0.00	13.34	0.75	0.86
18	A"	1451	1451	7.63	1.16	0.75	0.86
19	A"	1312	1312	0.37	0.06	0.75	0.86
20	A"	920	920	7.80	2.37	0.75	0.86
21	A"	879	879	1.87	0.03	0.75	0.86
22	A"	661	661	16.92	13.17	0.75	0.86
23	A"	310	310	7.91	3.58	0.75	0.86
24	A"	182	182	0.00	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.256	0.429	0.000
O2	-1.088	1.075	0.000
C3	0.256	-0.787	1.351
C4	0.256	-0.787	-1.351
H5	1.179	-1.368	1.324
H6	1.179	-1.368	-1.324
H7	0.201	-0.220	2.280
H8	0.201	-0.220	-2.280
H9	-0.619	-1.429	1.250
H10	-0.619	-1.429	-1.250

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4912	1.8175	1.8175	2.4160	2.4160	2.3710	2.3710	2.4047	2.4047
O2	1.4912		2.6642	2.6642	3.5866	3.5866	2.9213	2.9213	2.8377	2.8377
C3	1.8175	2.6642		2.7016	1.0912	2.8889	1.0892	3.6746	1.0907	2.8185
C4	1.8175	2.6642	2.7016		2.8889	1.0912	3.6746	1.0892	2.8185	1.0907
H5	2.4160	3.5866	1.0912	2.8889		2.6485	1.7856	3.9068	1.8010	3.1409
H6	2.4160	3.5866	2.8889	1.0912	2.6485		3.9068	1.7856	3.1409	1.8010
H7	2.3710	2.9213	1.0892	3.6746	1.7856	3.9068		4.5591	1.7868	3.8198
H8	2.3710	2.9213	3.6746	1.0892	3.9068	1.7856	4.5591		3.8198	1.7868
H9	2.4047	2.8377	1.0907	2.8185	1.8010	3.1409	1.7868	3.8198		2.5001
H10	2.4047	2.8377	2.8185	1.0907	3.1409	1.8010	3.8198	1.7868	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.799	S1	C3	H7	106.611
S1	C3	H9	108.985	S1	C4	H6	109.799
S1	C4	H8	106.611	S1	C4	H10	108.985
O2	S1	C3	106.847	O2	S1	C4	106.847
C3	S1	C4	96.013	H5	C3	H7	109.961
H5	C3	H9	111.269	H6	C4	H8	109.961
H6	C4	H10	111.269	H7	C3	H9	110.100
H8	C4	H10	110.100

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

using model chemistry: TPSSh/Def2TZVPP

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	0.438
2	O	-0.541
3	C	-0.193
4	C	-0.193
5	H	0.070
6	H	0.070
7	H	0.092
8	H	0.092
9	H	0.082
10	H	0.082

	x	y	z	Total
	2.362	-3.058	0.000	3.864
CHELPG
AIM
ESP

	x	y	z
x	6.609	-0.763	0.000
y	-0.763	7.373	0.000
z	0.000	0.000	8.180

<r²>	101.706
(<r²>)^1/2	10.085

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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