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	hartrees
Energy at 0K	-624.684921
Energy at 298.15K
HF Energy	-624.684921
Nuclear repulsion energy	258.255381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3113	0.44
2	A₁	3113	2999	0.37
3	A₁	1502	1447	5.89
4	A₁	1394	1343	14.80
5	A₁	1071	1032	64.64
6	A₁	922	888	27.91
7	A₁	588	566	16.78
8	A₁	407	392	17.80
9	A₁	245	236	2.13
10	A₂	3233	3115	0.00
11	A₂	1502	1446	0.00
12	A₂	954	919	0.00
13	A₂	203	195	0.00
14	A₂	139	134	0.00
15	B₁	3237	3118	0.02
16	B₁	1518	1462	37.11
17	B₁	1167	1124	75.63
18	B₁	979	943	0.16
19	B₁	283	273	1.40
20	B₁	175	168	0.44
21	B₂	3231	3112	1.51
22	B₂	3111	2997	0.86
23	B₂	1489	1434	18.87
24	B₂	1370	1320	10.43
25	B₂	967	932	27.68
26	B₂	658	634	62.75
27	B₂	323	311	29.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.199
O2	-1.368	0.000	0.999
O3	1.368	0.000	0.999
C4	0.000	1.433	-0.998
C5	0.000	-1.433	-0.998
H6	0.000	2.340	-0.392
H7	0.000	-2.340	-0.392
H8	0.907	1.368	-1.600
H9	-0.907	1.368	-1.600
H10	-0.907	-1.368	-1.600
H11	0.907	-1.368	-1.600

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5849	1.5849	1.8670	1.8670	2.4132	2.4132	2.4345	2.4345	2.4345	2.4345
O2	1.5849		2.7365	2.8128	2.8128	3.0464	3.0464	3.7144	2.9724	2.9724	3.7144
O3	1.5849	2.7365		2.8128	2.8128	3.0464	3.0464	2.9724	3.7144	3.7144	2.9724
C4	1.8670	2.8128	2.8128		2.8663	1.0905	3.8213	1.0901	1.0901	3.0048	3.0048
C5	1.8670	2.8128	2.8128	2.8663		3.8213	1.0905	3.0048	3.0048	1.0901	1.0901
H6	2.4132	3.0464	3.0464	1.0905	3.8213		4.6797	1.7959	1.7959	4.0033	4.0033
H7	2.4132	3.0464	3.0464	3.8213	1.0905	4.6797		4.0033	4.0033	1.7959	1.7959
H8	2.4345	3.7144	2.9724	1.0901	3.0048	1.7959	4.0033		1.8132	3.2818	2.7355
H9	2.4345	2.9724	3.7144	1.0901	3.0048	1.7959	4.0033	1.8132		2.7355	3.2818
H10	2.4345	2.9724	3.7144	3.0048	1.0901	4.0033	1.7959	3.2818	2.7355		1.8132
H11	2.4345	3.7144	2.9724	3.0048	1.0901	4.0033	1.7959	2.7355	3.2818	1.8132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.391	S1	C4	H8	107.927
S1	C4	H9	107.927	S1	C5	H7	106.391
S1	C5	H10	107.927	S1	C5	H11	107.927
O2	S1	O3	119.375	O2	S1	C4	108.873
O2	S1	C5	108.873	O3	S1	C4	108.873
O3	S1	C5	108.873	C4	S1	C5	100.282
H6	C4	H8	110.892	H6	C4	H9	110.892
H7	C5	H10	110.892	H7	C5	H11	110.892
H8	C4	H9	112.530	H10	C5	H11	112.530

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

using model chemistry: HSEh1PBE/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	1.391
2	O	-0.579
3	O	-0.579
4	C	-0.963
5	C	-0.963
6	H	0.302
7	H	0.302
8	H	0.273
9	H	0.273
10	H	0.273
11	H	0.273

<r²>	139.647
(<r²>)^1/2	11.817

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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