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	hartrees
Energy at 0K	-553.310735
Energy at 298.15K	-553.317512
HF Energy	-553.310735
Nuclear repulsion energy	182.737402

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	3144	4.08	93.30	0.70	0.82
2	A'	3134	3134	12.48	96.44	0.75	0.86
3	A'	3035	3035	8.86	329.85	0.00	0.00
4	A'	1485	1485	15.44	0.86	0.71	0.83
5	A'	1464	1464	3.88	8.78	0.69	0.82
6	A'	1331	1331	6.64	2.91	0.05	0.10
7	A'	1083	1083	131.63	14.09	0.36	0.53
8	A'	1020	1020	14.53	0.45	0.70	0.82
9	A'	949	949	9.24	1.29	0.70	0.82
10	A'	629	629	8.04	30.16	0.12	0.22
11	A'	351	351	5.98	2.21	0.20	0.33
12	A'	267	267	0.28	3.42	0.70	0.83
13	A'	219	219	0.23	0.09	0.63	0.77
14	A"	3143	3143	1.97	37.94	0.75	0.86
15	A"	3131	3131	0.13	11.47	0.75	0.86
16	A"	3033	3033	4.70	1.80	0.75	0.86
17	A"	1467	1467	0.01	8.85	0.75	0.86
18	A"	1451	1451	7.82	0.80	0.75	0.86
19	A"	1309	1309	0.22	0.56	0.75	0.86
20	A"	922	922	6.65	0.54	0.75	0.86
21	A"	882	882	1.58	0.14	0.75	0.86
22	A"	656	656	14.64	15.93	0.75	0.86
23	A"	304	304	7.32	4.07	0.75	0.86
24	A"	178	178	0.00	0.06	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	1.180	-1.373	1.325
H6	1.180	-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		1.5062	1.8265	1.8265	2.4202	2.4202	2.3775	2.3775	2.4089	2.4089
O2	1.5062		2.6799	2.6799	3.6004	3.6004	2.9373	2.9373	2.8424	2.8424
C3	1.8265	2.6799		2.7186	1.0908	2.8973	1.0887	3.6899	1.0902	2.8339
C4	1.8265	2.6799	2.7186		2.8973	1.0908	3.6899	1.0887	2.8339	1.0902
H5	2.4202	3.6004	1.0908	2.8973		2.6502	1.7873	3.9130	1.8022	3.1493
H6	2.4202	3.6004	2.8973	1.0908	2.6502		3.9130	1.7873	3.1493	1.8022
H7	2.3775	2.9373	1.0887	3.6899	1.7873	3.9130		4.5723	1.7882	3.8348
H8	2.3775	2.9373	3.6899	1.0887	3.9130	1.7873	4.5723		3.8348	1.7882
H9	2.4089	2.8424	1.0902	2.8339	1.8022	3.1493	1.7882	3.8348		2.5169
H10	2.4089	2.8424	2.8339	1.0902	3.1493	1.8022	3.8348	1.7882	2.5169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.522	S1	C3	H7	106.528
S1	C3	H9	108.727	S1	C4	H6	109.522
S1	C4	H8	106.528	S1	C4	H10	108.727
O2	S1	C3	106.662	O2	S1	C4	106.662
C3	S1	C4	96.183	H5	C3	H7	110.176
H5	C3	H9	111.448	H6	C4	H8	110.176
H6	C4	H10	111.448	H7	C3	H9	110.304
H8	C4	H10	110.304

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

using model chemistry: TPSSh/daug-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	1.019
2	O	-1.209
3	C	-0.112
4	C	-0.112
5	H	0.068
6	H	0.068
7	H	0.115
8	H	0.115
9	H	0.024
10	H	0.024

	x	y	z	Total
	2.473	-3.167	0.000	4.019
CHELPG
AIM
ESP

	x	y	z
x	7.393	-0.735	0.000
y	-0.735	8.169	0.000
z	0.000	0.000	8.893

<r²>	102.663
(<r²>)^1/2	10.132

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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