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	hartrees
Energy at 0K	-628.314550
Energy at 298.15K
HF Energy	-628.314550
Nuclear repulsion energy	269.519554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3078	0.43
2	A₁	3068	2960	2.24
3	A₁	1421	1371	3.37
4	A₁	1306	1259	15.14
5	A₁	1094	1056	145.45
6	A₁	983	949	0.12
7	A₁	656	633	8.00
8	A₁	446	431	22.59
9	A₁	259	249	2.98
10	A₂	3191	3078	0.00
11	A₂	1410	1360	0.00
12	A₂	905	873	0.00
13	A₂	275	266	0.00
14	A₂	162	156	0.00
15	B₁	3194	3081	1.24
16	B₁	1429	1378	8.62
17	B₁	1261	1216	236.18
18	B₁	958	924	0.39
19	B₁	332	321	0.21
20	B₁	196	189	0.37
21	B₂	3189	3076	0.90
22	B₂	3066	2957	0.05
23	B₂	1411	1361	6.22
24	B₂	1287	1242	10.65
25	B₂	921	888	53.66
26	B₂	719	693	35.11
27	B₂	428	413	34.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.185
O2	-1.291	0.000	0.924
O3	1.291	0.000	0.924
C4	0.000	1.423	-0.924
C5	0.000	-1.423	-0.924
H6	0.000	2.299	-0.265
H7	0.000	-2.299	-0.265
H8	0.910	1.399	-1.533
H9	-0.910	1.399	-1.533
H10	-0.910	-1.399	-1.533
H11	0.910	-1.399	-1.533

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4881	1.4881	1.8040	1.8040	2.3424	2.3424	2.3950	2.3950	2.3950	2.3950
O2	1.4881		2.5825	2.6662	2.6662	2.8925	2.8925	3.5834	2.8536	2.8536	3.5834
O3	1.4881	2.5825		2.6662	2.6662	2.8925	2.8925	2.8536	3.5834	3.5834	2.8536
C4	1.8040	2.6662	2.6662		2.8465	1.0955	3.7798	1.0952	1.0952	3.0270	3.0270
C5	1.8040	2.6662	2.6662	2.8465		3.7798	1.0955	3.0270	3.0270	1.0952	1.0952
H6	2.3424	2.8925	2.8925	1.0955	3.7798		4.5976	1.8015	1.8015	4.0134	4.0134
H7	2.3424	2.8925	2.8925	3.7798	1.0955	4.5976		4.0134	4.0134	1.8015	1.8015
H8	2.3950	3.5834	2.8536	1.0952	3.0270	1.8015	4.0134		1.8191	3.3370	2.7976
H9	2.3950	2.8536	3.5834	1.0952	3.0270	1.8015	4.0134	1.8191		2.7976	3.3370
H10	2.3950	2.8536	3.5834	3.0270	1.0952	4.0134	1.8015	3.3370	2.7976		1.8191
H11	2.3950	3.5834	2.8536	3.0270	1.0952	4.0134	1.8015	2.7976	3.3370	1.8191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.139	S1	C4	H8	108.930
S1	C4	H9	108.930	S1	C5	H7	105.139
S1	C5	H10	108.930	S1	C5	H11	108.930
O2	S1	O3	120.392	O2	S1	C4	107.783
O2	S1	C5	107.783	O3	S1	C4	107.783
O3	S1	C5	107.783	C4	S1	C5	104.173
H6	C4	H8	110.634	H6	C4	H9	110.634
H7	C5	H10	110.634	H7	C5	H11	110.634
H8	C4	H9	112.295	H10	C5	H11	112.295

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)

using model chemistry: B3PW91/aug-cc-pVDZ

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	1.609
2	O	-0.890
3	O	-0.890
4	C	0.240
5	C	0.240
6	H	-0.043
7	H	-0.043
8	H	-0.056
9	H	-0.056
10	H	-0.056
11	H	-0.056

<r²>	130.446
(<r²>)^1/2	11.421

All results from a given calculation for C2H6O2S (Dimethyl sulfone)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)