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	hartrees
Energy at 0K	-624.619850
Energy at 298.15K
HF Energy	-624.619850
Nuclear repulsion energy	254.137860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3120	0.02
2	A₁	3026	2998	0.66
3	A₁	1457	1444	4.50
4	A₁	1317	1305	10.90
5	A₁	1013	1004	63.16
6	A₁	894	886	21.02
7	A₁	526	521	22.80
8	A₁	386	383	9.83
9	A₁	231	229	1.56
10	A₂	3145	3117	0.00
11	A₂	1456	1443	0.00
12	A₂	892	884	0.00
13	A₂	189	188	0.00
14	A₂	120	119	0.00
15	B₁	3149	3121	0.77
16	B₁	1473	1459	29.38
17	B₁	1131	1121	73.13
18	B₁	923	915	0.26
19	B₁	266	263	0.90
20	B₁	156	154	0.29
21	B₂	3147	3118	0.13
22	B₂	3023	2996	0.25
23	B₂	1445	1431	15.93
24	B₂	1293	1281	5.63
25	B₂	907	899	22.54
26	B₂	581	576	71.91
27	B₂	300	298	17.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.215
O2	-1.384	0.000	1.018
O3	1.384	0.000	1.018
C4	0.000	1.459	-1.030
C5	0.000	-1.459	-1.030
H6	0.000	2.375	-0.423
H7	0.000	-2.375	-0.423
H8	0.915	1.376	-1.632
H9	-0.915	1.376	-1.632
H10	-0.915	-1.376	-1.632
H11	0.915	-1.376	-1.632

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6003	1.6003	1.9178	1.9178	2.4588	2.4588	2.4783	2.4783	2.4783	2.4783
O2	1.6003		2.7679	2.8704	2.8704	3.1036	3.1036	3.7688	3.0230	3.0230	3.7688
O3	1.6003	2.7679		2.8704	2.8704	3.1036	3.1036	3.0230	3.7688	3.7688	3.0230
C4	1.9178	2.8704	2.8704		2.9179	1.0985	3.8813	1.0985	1.0985	3.0391	3.0391
C5	1.9178	2.8704	2.8704	2.9179		3.8813	1.0985	3.0391	3.0391	1.0985	1.0985
H6	2.4588	3.1036	3.1036	1.0985	3.8813		4.7493	1.8156	1.8156	4.0454	4.0454
H7	2.4588	3.1036	3.1036	3.8813	1.0985	4.7493		4.0454	4.0454	1.8156	1.8156
H8	2.4783	3.7688	3.0230	1.0985	3.0391	1.8156	4.0454		1.8299	3.3048	2.7519
H9	2.4783	3.0230	3.7688	1.0985	3.0391	1.8156	4.0454	1.8299		2.7519	3.3048
H10	2.4783	3.0230	3.7688	3.0391	1.0985	4.0454	1.8156	3.3048	2.7519		1.8299
H11	2.4783	3.7688	3.0230	3.0391	1.0985	4.0454	1.8156	2.7519	3.3048	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.003	S1	C4	H8	107.359
S1	C4	H9	107.359	S1	C5	H7	106.003
S1	C5	H10	107.359	S1	C5	H11	107.359
O2	S1	O3	119.720	O2	S1	C4	109.020
O2	S1	C5	109.020	O3	S1	C4	109.020
O3	S1	C5	109.020	C4	S1	C5	99.061
H6	C4	H8	111.457	H6	C4	H9	111.457
H7	C5	H10	111.457	H7	C5	H11	111.457
H8	C4	H9	112.794	H10	C5	H11	112.794

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

using model chemistry: PBEPBEultrafine/3-21G

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	1.234
2	O	-0.514
3	O	-0.514
4	C	-0.897
5	C	-0.897
6	H	0.281
7	H	0.281
8	H	0.256
9	H	0.256
10	H	0.256
11	H	0.256

<r²>	143.625
(<r²>)^1/2	11.984

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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