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	hartrees
Energy at 0K	-628.486211
Energy at 298.15K
HF Energy	-628.486211
Nuclear repulsion energy	271.313967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3056	2.09
2	A₁	3066	2963	2.79
3	A₁	1477	1427	4.81
4	A₁	1376	1330	15.77
5	A₁	1125	1087	185.08
6	A₁	1018	983	0.64
7	A₁	652	630	12.62
8	A₁	469	453	25.76
9	A₁	267	258	2.37
10	A₂	3166	3060	0.00
11	A₂	1464	1415	0.00
12	A₂	950	918	0.00
13	A₂	288	279	0.00
14	A₂	182	176	0.00
15	B₁	3171	3064	5.76
16	B₁	1480	1430	16.64
17	B₁	1308	1264	230.95
18	B₁	1007	973	0.56
19	B₁	353	341	0.70
20	B₁	209	202	0.61
21	B₂	3162	3055	0.08
22	B₂	3063	2960	0.25
23	B₂	1467	1418	8.02
24	B₂	1357	1312	15.83
25	B₂	960	927	60.18
26	B₂	722	698	55.46
27	B₂	441	426	36.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.273	0.000	0.918
O3	1.273	0.000	0.918
C4	0.000	1.422	-0.924
C5	0.000	-1.422	-0.924
H6	0.000	2.301	-0.281
H7	0.000	-2.301	-0.281
H8	0.901	1.408	-1.535
H9	-0.901	1.408	-1.535
H10	-0.901	-1.408	-1.535
H11	0.901	-1.408	-1.535

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4641	1.4641	1.8088	1.8088	2.3497	2.3497	2.4050	2.4050	2.4050	2.4050
O2	1.4641		2.5460	2.6520	2.6520	2.8900	2.8900	3.5671	2.8520	2.8520	3.5671
O3	1.4641	2.5460		2.6520	2.6520	2.8900	2.8900	2.8520	3.5671	3.5671	2.8520
C4	1.8088	2.6520	2.6520		2.8432	1.0896	3.7779	1.0890	1.0890	3.0314	3.0314
C5	1.8088	2.6520	2.6520	2.8432		3.7779	1.0896	3.0314	3.0314	1.0890	1.0890
H6	2.3497	2.8900	2.8900	1.0896	3.7779		4.6023	1.7843	1.7843	4.0174	4.0174
H7	2.3497	2.8900	2.8900	3.7779	1.0896	4.6023		4.0174	4.0174	1.7843	1.7843
H8	2.4050	3.5671	2.8520	1.0890	3.0314	1.7843	4.0174		1.8028	3.3428	2.8150
H9	2.4050	2.8520	3.5671	1.0890	3.0314	1.7843	4.0174	1.8028		2.8150	3.3428
H10	2.4050	2.8520	3.5671	3.0314	1.0890	4.0174	1.7843	3.3428	2.8150		1.8028
H11	2.4050	3.5671	2.8520	3.0314	1.0890	4.0174	1.7843	2.8150	3.3428	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.631	S1	C4	H8	109.675
S1	C4	H9	109.675	S1	C5	H7	105.631
S1	C5	H10	109.675	S1	C5	H11	109.675
O2	S1	O3	120.793	O2	S1	C4	107.785
O2	S1	C5	107.785	O3	S1	C4	107.785
O3	S1	C5	107.785	C4	S1	C5	103.614
H6	C4	H8	109.972	H6	C4	H9	109.972
H7	C5	H10	109.972	H7	C5	H11	109.972
H8	C4	H9	111.734	H10	C5	H11	111.734

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.999
2	O	-0.499
3	O	-0.499
4	C	-0.795
5	C	-0.795
6	H	0.284
7	H	0.284
8	H	0.256
9	H	0.256
10	H	0.256
11	H	0.256

<r²>	129.848
(<r²>)^1/2	11.395

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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