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	hartrees
Energy at 0K	-553.310392
Energy at 298.15K	-553.317195
HF Energy	-553.310392
Nuclear repulsion energy	182.729136

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'	3144	3035	4.09	93.71	0.70	0.82
2	A'	3134	3025	12.46	96.81	0.75	0.86
3	A'	3035	2929	8.88	330.31	0.00	0.00
4	A'	1485	1434	15.45	0.84	0.72	0.83
5	A'	1464	1413	3.84	8.68	0.69	0.82
6	A'	1331	1285	6.64	2.92	0.05	0.10
7	A'	1083	1045	132.01	14.07	0.38	0.55
8	A'	1020	985	14.49	0.43	0.71	0.83
9	A'	949	916	9.31	1.32	0.69	0.82
10	A'	629	607	8.05	30.09	0.12	0.22
11	A'	352	339	6.03	2.16	0.21	0.34
12	A'	267	258	0.28	3.46	0.70	0.83
13	A'	219	211	0.23	0.09	0.64	0.78
14	A"	3144	3034	1.99	38.03	0.75	0.86
15	A"	3131	3022	0.13	11.55	0.75	0.86
16	A"	3033	2928	4.73	1.80	0.75	0.86
17	A"	1467	1416	0.00	8.93	0.75	0.86
18	A"	1451	1400	7.84	0.75	0.75	0.86
19	A"	1309	1264	0.21	0.56	0.75	0.86
20	A"	922	890	6.65	0.54	0.75	0.86
21	A"	883	852	1.57	0.13	0.75	0.86
22	A"	656	633	14.67	15.89	0.75	0.86
23	A"	304	293	7.34	4.07	0.75	0.86
24	A"	179	173	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.260	0.431	0.000
O2	-1.101	1.077	0.000
C3	0.260	-0.789	1.359
C4	0.260	-0.789	-1.359
H5	1.181	-1.373	1.325
H6	1.181	-1.373	-1.325
H7	0.210	-0.220	2.286
H8	0.210	-0.220	-2.286
H9	-0.620	-1.426	1.258
H10	-0.620	-1.426	-1.258

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5063	1.8266	1.8266	2.4202	2.4202	2.3776	2.3776	2.4090	2.4090
O2	1.5063		2.6800	2.6800	3.6005	3.6005	2.9373	2.9373	2.8424	2.8424
C3	1.8266	2.6800		2.7187	1.0908	2.8975	1.0887	3.6900	1.0902	2.8338
C4	1.8266	2.6800	2.7187		2.8975	1.0908	3.6900	1.0887	2.8338	1.0902
H5	2.4202	3.6005	1.0908	2.8975		2.6505	1.7873	3.9132	1.8023	3.1494
H6	2.4202	3.6005	2.8975	1.0908	2.6505		3.9132	1.7873	3.1494	1.8023
H7	2.3776	2.9373	1.0887	3.6900	1.7873	3.9132		4.5724	1.7882	3.8347
H8	2.3776	2.9373	3.6900	1.0887	3.9132	1.7873	4.5724		3.8347	1.7882
H9	2.4090	2.8424	1.0902	2.8338	1.8023	3.1494	1.7882	3.8347		2.5167
H10	2.4090	2.8424	2.8338	1.0902	3.1494	1.8023	3.8347	1.7882	2.5167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.515	S1	C3	H7	106.528
S1	C3	H9	108.726	S1	C4	H6	109.515
S1	C4	H8	106.528	S1	C4	H10	108.726
O2	S1	C3	106.655	O2	S1	C4	106.655
C3	S1	C4	96.181	H5	C3	H7	110.176
H5	C3	H9	111.456	H6	C4	H8	110.176
H6	C4	H10	111.456	H7	C3	H9	110.303
H8	C4	H10	110.303

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

using model chemistry: TPSSh/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	0.697
2	O	-0.872
3	C	-0.258
4	C	-0.258
5	H	0.143
6	H	0.143
7	H	0.087
8	H	0.087
9	H	0.115
10	H	0.115

	x	y	z	Total
	2.478	-3.169	0.000	4.023
CHELPG
AIM
ESP

	x	y	z
x	7.382	-0.745	0.000
y	-0.745	8.154	0.000
z	0.000	0.000	8.870

<r²>	102.671
(<r²>)^1/2	10.133

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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