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	hartrees
Energy at 0K	-553.195473
Energy at 298.15K	-553.202352
HF Energy	-553.195473
Nuclear repulsion energy	183.494863

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'	3156	3046	2.44	89.38	0.71	0.83
2	A'	3149	3039	7.94	92.10	0.75	0.86
3	A'	3045	2939	6.61	326.97	0.00	0.00
4	A'	1467	1416	17.64	0.89	0.72	0.84
5	A'	1446	1395	4.79	8.19	0.69	0.82
6	A'	1324	1278	10.33	2.44	0.06	0.12
7	A'	1103	1064	140.72	13.14	0.40	0.57
8	A'	1019	984	16.18	0.40	0.75	0.86
9	A'	951	918	6.95	1.05	0.69	0.81
10	A'	648	625	8.30	27.90	0.12	0.22
11	A'	364	351	6.38	1.95	0.22	0.35
12	A'	278	269	0.37	3.15	0.70	0.83
13	A'	225	217	0.28	0.09	0.65	0.78
14	A"	3156	3045	0.75	36.99	0.75	0.86
15	A"	3145	3035	0.10	11.18	0.75	0.86
16	A"	3044	2938	3.25	1.53	0.75	0.86
17	A"	1449	1398	0.02	8.51	0.75	0.86
18	A"	1432	1382	9.26	0.73	0.75	0.86
19	A"	1303	1257	1.74	0.49	0.75	0.86
20	A"	924	891	8.24	0.53	0.75	0.86
21	A"	885	854	2.39	0.12	0.75	0.86
22	A"	676	652	15.46	14.11	0.75	0.86
23	A"	315	304	8.05	3.77	0.75	0.86
24	A"	183	176	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.425	0.000
O2	-1.095	1.071	0.000
C3	0.258	-0.782	1.357
C4	0.258	-0.782	-1.357
H5	1.178	-1.366	1.329
H6	1.178	-1.366	-1.329
H7	0.208	-0.209	2.281
H8	0.208	-0.209	-2.281
H9	-0.620	-1.420	1.263
H10	-0.620	-1.420	-1.263

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4995	1.8156	1.8156	2.4127	2.4127	2.3682	2.3682	2.4025	2.4025
O2	1.4995		2.6653	2.6653	3.5879	3.5879	2.9225	2.9225	2.8331	2.8331
C3	1.8156	2.6653		2.7131	1.0901	2.8986	1.0884	3.6826	1.0897	2.8361
C4	1.8156	2.6653	2.7131		2.8986	1.0901	3.6826	1.0884	2.8361	1.0897
H5	2.4127	3.5879	1.0901	2.8986		2.6587	1.7843	3.9132	1.8004	3.1559
H6	2.4127	3.5879	2.8986	1.0901	2.6587		3.9132	1.7843	3.1559	1.8004
H7	2.3682	2.9225	1.0884	3.6826	1.7843	3.9132		4.5620	1.7853	3.8360
H8	2.3682	2.9225	3.6826	1.0884	3.9132	1.7843	4.5620		3.8360	1.7853
H9	2.4025	2.8331	1.0897	2.8361	1.8004	3.1559	1.7853	3.8360		2.5269
H10	2.4025	2.8331	2.8361	1.0897	3.1559	1.8004	3.8360	1.7853	2.5269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.725	S1	C3	H7	106.565
S1	C3	H9	108.996	S1	C4	H6	109.725
S1	C4	H8	106.565	S1	C4	H10	108.996
O2	S1	C3	106.633	O2	S1	C4	106.633
C3	S1	C4	96.685	H5	C3	H7	109.972
H5	C3	H9	111.366	H6	C4	H8	109.972
H6	C4	H10	111.366	H7	C3	H9	110.094
H8	C4	H10	110.094

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.827
2	O	-0.892
3	C	-0.616
4	C	-0.616
5	H	0.245
6	H	0.245
7	H	0.194
8	H	0.194
9	H	0.209
10	H	0.209

	x	y	z	Total
	2.526	-3.221	0.000	4.094
CHELPG
AIM
ESP

	x	y	z
x	7.250	-0.698	0.000
y	-0.698	7.965	0.000
z	0.000	0.000	8.689

<r²>	101.953
(<r²>)^1/2	10.097

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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