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	hartrees
Energy at 0K	-628.126601
Energy at 298.15K
HF Energy	-628.126601
Nuclear repulsion energy	272.662245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	3071	1.27
2	A₁	2995	2972	1.69
3	A₁	1407	1396	2.71
4	A₁	1285	1276	22.81
5	A₁	1134	1126	134.78
6	A₁	967	959	2.38
7	A₁	645	641	13.08
8	A₁	468	465	18.39
9	A₁	260	258	2.54
10	A₂	3098	3075	0.00
11	A₂	1394	1383	0.00
12	A₂	888	881	0.00
13	A₂	281	279	0.00
14	A₂	171	170	0.00
15	B₁	3102	3079	2.83
16	B₁	1412	1402	2.89
17	B₁	1329	1319	204.00
18	B₁	945	938	1.24
19	B₁	343	341	0.16
20	B₁	203	201	0.49
21	B₂	3093	3070	0.58
22	B₂	2992	2970	0.04
23	B₂	1396	1385	6.20
24	B₂	1268	1259	16.27
25	B₂	900	893	71.27
26	B₂	703	698	47.20
27	B₂	436	432	25.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.193
O2	-1.264	0.000	0.914
O3	1.264	0.000	0.914
C4	0.000	1.411	-0.919
C5	0.000	-1.411	-0.919
H6	0.000	2.294	-0.268
H7	0.000	-2.294	-0.268
H8	0.907	1.396	-1.534
H9	-0.907	1.396	-1.534
H10	-0.907	-1.396	-1.534
H11	0.907	-1.396	-1.534

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4553	1.4553	1.7971	1.7971	2.3396	2.3396	2.3987	2.3987	2.3987	2.3987
O2	1.4553		2.5286	2.6365	2.6365	2.8734	2.8734	3.5572	2.8401	2.8401	3.5572
O3	1.4553	2.5286		2.6365	2.6365	2.8734	2.8734	2.8401	3.5572	3.5572	2.8401
C4	1.7971	2.6365	2.6365		2.8229	1.0966	3.7620	1.0956	1.0956	3.0139	3.0139
C5	1.7971	2.6365	2.6365	2.8229		3.7620	1.0966	3.0139	3.0139	1.0956	1.0956
H6	2.3396	2.8734	2.8734	1.0966	3.7620		4.5874	1.7970	1.7970	4.0051	4.0051
H7	2.3396	2.8734	2.8734	3.7620	1.0966	4.5874		4.0051	4.0051	1.7970	1.7970
H8	2.3987	3.5572	2.8401	1.0956	3.0139	1.7970	4.0051		1.8142	3.3302	2.7927
H9	2.3987	2.8401	3.5572	1.0956	3.0139	1.7970	4.0051	1.8142		2.7927	3.3302
H10	2.3987	2.8401	3.5572	3.0139	1.0956	4.0051	1.7970	3.3302	2.7927		1.8142
H11	2.3987	3.5572	2.8401	3.0139	1.0956	4.0051	1.7970	2.7927	3.3302	1.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.326	S1	C4	H8	109.644
S1	C4	H9	109.644	S1	C5	H7	105.326
S1	C5	H10	109.644	S1	C5	H11	109.644
O2	S1	O3	120.632	O2	S1	C4	107.850
O2	S1	C5	107.850	O3	S1	C4	107.850
O3	S1	C5	107.850	C4	S1	C5	103.515
H6	C4	H8	110.121	H6	C4	H9	110.121
H7	C5	H10	110.121	H7	C5	H11	110.121
H8	C4	H9	111.783	H10	C5	H11	111.783

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

using model chemistry: PBEPBE/cc-pV(T+d)Z

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	0.707
2	O	-0.413
3	O	-0.413
4	C	-0.294
5	C	-0.294
6	H	0.130
7	H	0.130
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112

<r²>	128.207
(<r²>)^1/2	11.323

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

using model chemistry: PBEPBE/cc-pV(T+d)Z

States and conformations

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