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	hartrees
Energy at 0K	-553.035803
Energy at 298.15K	-553.042720
HF Energy	-552.772348
Nuclear repulsion energy	183.297769

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'	3169	3045	2.56	87.93	0.70	0.82
2	A'	3159	3036	8.61	90.89	0.75	0.86
3	A'	3057	2938	7.96	321.45	0.00	0.00
4	A'	1490	1432	16.87	0.86	0.71	0.83
5	A'	1468	1411	4.40	8.02	0.70	0.82
6	A'	1344	1292	8.33	4.11	0.04	0.08
7	A'	1083	1041	131.04	14.40	0.36	0.53
8	A'	1034	993	14.61	0.42	0.75	0.86
9	A'	962	924	10.95	1.40	0.63	0.77
10	A'	651	625	8.12	32.49	0.11	0.20
11	A'	367	353	6.80	2.11	0.21	0.34
12	A'	283	272	0.32	3.23	0.72	0.84
13	A'	231	222	0.30	0.08	0.64	0.78
14	A"	3168	3045	1.03	35.35	0.75	0.86
15	A"	3155	3032	0.05	10.33	0.75	0.86
16	A"	3055	2936	3.66	1.39	0.75	0.86
17	A"	1472	1414	0.02	8.42	0.75	0.86
18	A"	1455	1398	8.61	0.73	0.75	0.86
19	A"	1324	1272	0.94	0.86	0.75	0.86
20	A"	937	900	6.44	0.47	0.75	0.86
21	A"	901	866	1.81	0.21	0.75	0.86
22	A"	678	652	14.99	15.93	0.75	0.86
23	A"	315	303	8.28	4.00	0.75	0.86
24	A"	185	177	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.429	0.000
O2	-1.104	1.067	0.000
C3	0.260	-0.783	1.354
C4	0.260	-0.783	-1.354
H5	1.178	-1.367	1.323
H6	1.178	-1.367	-1.323
H7	0.208	-0.216	2.279
H8	0.208	-0.216	-2.279
H9	-0.618	-1.417	1.252
H10	-0.618	-1.417	-1.252

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5063	1.8176	1.8176	2.4125	2.4125	2.3696	2.3696	2.3970	2.3970
O2	1.5063		2.6683	2.6683	3.5898	3.5898	2.9266	2.9266	2.8237	2.8237
C3	1.8176	2.6683		2.7086	1.0884	2.8903	1.0863	3.6781	1.0879	2.8222
C4	1.8176	2.6683	2.7086		2.8903	1.0884	3.6781	1.0863	2.8222	1.0879
H5	2.4125	3.5898	1.0884	2.8903		2.6468	1.7832	3.9046	1.7985	3.1402
H6	2.4125	3.5898	2.8903	1.0884	2.6468		3.9046	1.7832	3.1402	1.7985
H7	2.3696	2.9266	1.0863	3.6781	1.7832	3.9046		4.5589	1.7832	3.8201
H8	2.3696	2.9266	3.6781	1.0863	3.9046	1.7832	4.5589		3.8201	1.7832
H9	2.3970	2.8237	1.0879	2.8222	1.7985	3.1402	1.7832	3.8201		2.5035
H10	2.3970	2.8237	2.8222	1.0879	3.1402	1.7985	3.8201	1.7832	2.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.672	S1	C3	H7	106.651
S1	C3	H9	108.551	S1	C4	H6	109.672
S1	C4	H8	106.651	S1	C4	H10	108.551
O2	S1	C3	106.416	O2	S1	C4	106.416
C3	S1	C4	96.336	H5	C3	H7	110.171
H5	C3	H9	111.466	H6	C4	H8	110.171
H6	C4	H10	111.466	H7	C3	H9	110.197
H8	C4	H10	110.197

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

using model chemistry: B2PLYP/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	0.792
2	O	-0.854
3	C	-0.735
4	C	-0.735
5	H	0.282
6	H	0.282
7	H	0.242
8	H	0.242
9	H	0.242
10	H	0.242

	x	y	z	Total
	2.595	-3.209	0.000	4.128
CHELPG
AIM
ESP

	x	y	z
x	7.369	-0.732	0.001
y	-0.732	8.043	-0.004
z	0.001	-0.004	8.721

<r²>	102.310
(<r²>)^1/2	10.115

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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