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	hartrees
Energy at 0K	-626.239971
Energy at 298.15K
HF Energy	-626.239971
Nuclear repulsion energy	270.174519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3087	0.38
2	A₁	2996	2962	0.58
3	A₁	1345	1330	3.97
4	A₁	1228	1214	30.80
5	A₁	1084	1071	127.34
6	A₁	941	931	1.62
7	A₁	658	650	8.51
8	A₁	431	426	20.42
9	A₁	249	246	3.06
10	A₂	3124	3088	0.00
11	A₂	1332	1317	0.00
12	A₂	852	843	0.00
13	A₂	264	261	0.00
14	A₂	149	147	0.00
15	B₁	3126	3091	0.28
16	B₁	1354	1338	6.63
17	B₁	1256	1242	231.11
18	B₁	909	898	1.46
19	B₁	317	313	0.09
20	B₁	188	185	0.40
21	B₂	3121	3086	4.46
22	B₂	2994	2960	2.28
23	B₂	1331	1316	8.23
24	B₂	1209	1196	27.33
25	B₂	879	869	64.75
26	B₂	707	699	27.53
27	B₂	412	407	30.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.183
O2	-1.295	0.000	0.921
O3	1.295	0.000	0.921
C4	0.000	1.408	-0.919
C5	0.000	-1.408	-0.919
H6	0.000	2.289	-0.253
H7	0.000	-2.289	-0.253
H8	0.918	1.382	-1.531
H9	-0.918	1.382	-1.531
H10	-0.918	-1.382	-1.531
H11	0.918	-1.382	-1.531

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4899	1.4899	1.7882	1.7882	2.3306	2.3306	2.3859	2.3859	2.3859	2.3859
O2	1.4899		2.5891	2.6539	2.6539	2.8801	2.8801	3.5803	2.8397	2.8397	3.5803
O3	1.4899	2.5891		2.6539	2.6539	2.8801	2.8801	2.8397	3.5803	3.5803	2.8397
C4	1.7882	2.6539	2.6539		2.8161	1.1045	3.7568	1.1040	1.1040	3.0002	3.0002
C5	1.7882	2.6539	2.6539	2.8161		3.7568	1.1045	3.0002	3.0002	1.1040	1.1040
H6	2.3306	2.8801	2.8801	1.1045	3.7568		4.5787	1.8167	1.8167	3.9942	3.9942
H7	2.3306	2.8801	2.8801	3.7568	1.1045	4.5787		3.9942	3.9942	1.8167	1.8167
H8	2.3859	3.5803	2.8397	1.1040	3.0002	1.8167	3.9942		1.8364	3.3181	2.7636
H9	2.3859	2.8397	3.5803	1.1040	3.0002	1.8167	3.9942	1.8364		2.7636	3.3181
H10	2.3859	2.8397	3.5803	3.0002	1.1040	3.9942	1.8167	3.3181	2.7636		1.8364
H11	2.3859	3.5803	2.8397	3.0002	1.1040	3.9942	1.8167	2.7636	3.3181	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.877	S1	C4	H8	108.857
S1	C4	H9	108.857	S1	C5	H7	104.877
S1	C5	H10	108.857	S1	C5	H11	108.857
O2	S1	O3	120.663	O2	S1	C4	107.765
O2	S1	C5	107.765	O3	S1	C4	107.765
O3	S1	C5	107.765	C4	S1	C5	103.891
H6	C4	H8	110.692	H6	C4	H9	110.692
H7	C5	H10	110.692	H7	C5	H11	110.692
H8	C4	H9	112.547	H10	C5	H11	112.547

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

using model chemistry: LSDA/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	1.306
2	O	-0.750
3	O	-0.750
4	C	0.391
5	C	0.391
6	H	-0.090
7	H	-0.090
8	H	-0.102
9	H	-0.102
10	H	-0.102
11	H	-0.102

<r²>	129.796
(<r²>)^1/2	11.393

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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