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	hartrees
Energy at 0K	-553.026350
Energy at 298.15K	-553.033320
HF Energy	-552.770070
Nuclear repulsion energy	184.347548

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'	3165	3165	2.79	88.02	0.71	0.83
2	A'	3156	3156	8.73	88.51	0.75	0.86
3	A'	3054	3054	7.25	296.60	0.00	0.00
4	A'	1493	1493	17.33	0.86	0.71	0.83
5	A'	1470	1470	4.30	8.34	0.71	0.83
6	A'	1350	1350	10.17	4.13	0.04	0.07
7	A'	1111	1111	140.07	14.54	0.40	0.57
8	A'	1034	1034	14.47	0.35	0.75	0.86
9	A'	965	965	8.28	1.16	0.70	0.82
10	A'	661	661	7.80	29.04	0.12	0.21
11	A'	374	374	6.49	1.96	0.21	0.35
12	A'	288	288	0.29	3.01	0.73	0.84
13	A'	240	240	0.28	0.09	0.61	0.76
14	A"	3165	3165	1.06	36.36	0.75	0.86
15	A"	3151	3151	0.08	10.02	0.75	0.86
16	A"	3052	3052	3.62	1.27	0.75	0.86
17	A"	1474	1474	0.02	8.89	0.75	0.86
18	A"	1456	1456	8.89	0.76	0.75	0.86
19	A"	1330	1330	1.61	0.80	0.75	0.86
20	A"	937	937	8.23	0.47	0.75	0.86
21	A"	900	900	2.10	0.21	0.75	0.86
22	A"	688	688	15.81	14.41	0.75	0.86
23	A"	322	322	8.11	3.97	0.75	0.86
24	A"	192	192	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.425	0.000
O2	-1.088	1.068	0.000
C3	0.257	-0.780	1.347
C4	0.257	-0.780	-1.347
H5	1.174	-1.365	1.317
H6	1.174	-1.365	-1.317
H7	0.207	-0.215	2.274
H8	0.207	-0.215	-2.274
H9	-0.621	-1.416	1.251
H10	-0.621	-1.416	-1.251

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4901	1.8077	1.8077	2.4044	2.4044	2.3630	2.3630	2.3927	2.3927
O2	1.4901		2.6525	2.6525	3.5732	3.5732	2.9143	2.9143	2.8195	2.8195
C3	1.8077	2.6525		2.6947	1.0885	2.8781	1.0864	3.6656	1.0882	2.8153
C4	1.8077	2.6525	2.6947		2.8781	1.0885	3.6656	1.0864	2.8153	1.0882
H5	2.4044	3.5732	1.0885	2.8781		2.6343	1.7813	3.8928	1.7971	3.1338
H6	2.4044	3.5732	2.8781	1.0885	2.6343		3.8928	1.7813	3.1338	1.7971
H7	2.3630	2.9143	1.0864	3.6656	1.7813	3.8928		4.5481	1.7819	3.8150
H8	2.3630	2.9143	3.6656	1.0864	3.8928	1.7813	4.5481		3.8150	1.7819
H9	2.3927	2.8195	1.0882	2.8153	1.7971	3.1338	1.7819	3.8150		2.5019
H10	2.3927	2.8195	2.8153	1.0882	3.1338	1.7971	3.8150	1.7819	2.5019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.730	S1	C3	H7	106.804
S1	C3	H9	108.881	S1	C4	H6	109.730
S1	C4	H8	106.804	S1	C4	H10	108.881
O2	S1	C3	106.694	O2	S1	C4	106.694
C3	S1	C4	96.377	H5	C3	H7	109.966
H5	C3	H9	111.302	H6	C4	H8	109.966
H6	C4	H10	111.302	H7	C3	H9	110.047
H8	C4	H10	110.047

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.171
2	O	-0.477
3	C	-0.395
4	C	-0.395
5	H	0.182
6	H	0.182
7	H	0.176
8	H	0.176
9	H	0.190
10	H	0.190

	x	y	z	Total
	2.480	-3.187	0.000	4.038
CHELPG
AIM
ESP

	x	y	z
x	7.172	-0.707	0.001
y	-0.707	7.820	-0.004
z	0.001	-0.004	8.484

<r²>	101.486
(<r²>)^1/2	10.074

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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