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	hartrees
Energy at 0K	-628.206052
Energy at 298.15K
HF Energy	-628.206052
Nuclear repulsion energy	276.051527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3178	0.53
2	A₁	3075	3075	1.29
3	A₁	1453	1453	2.98
4	A₁	1346	1346	30.86
5	A₁	1194	1194	156.24
6	A₁	1007	1007	3.55
7	A₁	698	698	11.03
8	A₁	498	498	24.54
9	A₁	272	272	2.82
10	A₂	3183	3183	0.00
11	A₂	1439	1439	0.00
12	A₂	927	927	0.00
13	A₂	299	299	0.00
14	A₂	185	185	0.00
15	B₁	3188	3188	1.45
16	B₁	1459	1459	1.00
17	B₁	1390	1390	253.77
18	B₁	988	988	1.77
19	B₁	362	362	0.21
20	B₁	219	219	0.49
21	B₂	3177	3177	0.89
22	B₂	3072	3072	0.34
23	B₂	1442	1442	5.79
24	B₂	1329	1329	21.63
25	B₂	940	940	83.96
26	B₂	754	754	37.07
27	B₂	463	463	34.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.187
O2	-1.246	0.000	0.904
O3	1.246	0.000	0.904
C4	0.000	1.395	-0.906
C5	0.000	-1.395	-0.906
H6	0.000	2.272	-0.260
H7	0.000	-2.272	-0.260
H8	0.900	1.382	-1.517
H9	-0.900	1.382	-1.517
H10	-0.900	-1.382	-1.517
H11	0.900	-1.382	-1.517

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4371	1.4371	1.7721	1.7721	2.3154	2.3154	2.3715	2.3715	2.3715	2.3715
O2	1.4371		2.4912	2.6025	2.6025	2.8404	2.8404	3.5179	2.8088	2.8088	3.5179
O3	1.4371	2.4912		2.6025	2.6025	2.8404	2.8404	2.8088	3.5179	3.5179	2.8088
C4	1.7721	2.6025	2.6025		2.7894	1.0894	3.7231	1.0881	1.0881	2.9822	2.9822
C5	1.7721	2.6025	2.6025	2.7894		3.7231	1.0894	2.9822	2.9822	1.0881	1.0881
H6	2.3154	2.8404	2.8404	1.0894	3.7231		4.5437	1.7840	1.7840	3.9674	3.9674
H7	2.3154	2.8404	2.8404	3.7231	1.0894	4.5437		3.9674	3.9674	1.7840	1.7840
H8	2.3715	3.5179	2.8088	1.0881	2.9822	1.7840	3.9674		1.8010	3.2988	2.7638
H9	2.3715	2.8088	3.5179	1.0881	2.9822	1.7840	3.9674	1.8010		2.7638	3.2988
H10	2.3715	2.8088	3.5179	2.9822	1.0881	3.9674	1.7840	3.2988	2.7638		1.8010
H11	2.3715	3.5179	2.8088	2.9822	1.0881	3.9674	1.7840	2.7638	3.2988	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.533	S1	C4	H8	109.694
S1	C4	H9	109.694	S1	C5	H7	105.533
S1	C5	H10	109.694	S1	C5	H11	109.694
O2	S1	O3	120.158	O2	S1	C4	107.922
O2	S1	C5	107.922	O3	S1	C4	107.922
O3	S1	C5	107.922	C4	S1	C5	103.818
H6	C4	H8	110.021	H6	C4	H9	110.021
H7	C5	H10	110.021	H7	C5	H11	110.021
H8	C4	H9	111.694	H10	C5	H11	111.694

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.750
2	O	-0.458
3	O	-0.458
4	C	-0.283
5	C	-0.283
6	H	0.130
7	H	0.130
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118

<r²>	125.594
(<r²>)^1/2	11.207

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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