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	hartrees
Energy at 0K	-628.066375
Energy at 298.15K
HF Energy	-628.066375
Nuclear repulsion energy	267.937384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3075	0.49
2	A₁	3002	2968	1.74
3	A₁	1407	1391	4.42
4	A₁	1292	1277	13.22
5	A₁	1073	1061	157.10
6	A₁	966	955	0.12
7	A₁	620	613	13.13
8	A₁	437	432	20.63
9	A₁	248	246	2.53
10	A₂	3111	3076	0.00
11	A₂	1397	1382	0.00
12	A₂	894	884	0.00
13	A₂	272	269	0.00
14	A₂	171	169	0.00
15	B₁	3114	3079	1.64
16	B₁	1413	1398	8.92
17	B₁	1249	1235	225.63
18	B₁	945	934	0.16
19	B₁	332	328	0.59
20	B₁	204	202	0.51
21	B₂	3109	3074	0.61
22	B₂	2999	2966	0.07
23	B₂	1396	1380	7.43
24	B₂	1272	1257	12.25
25	B₂	904	894	53.33
26	B₂	685	677	56.03
27	B₂	415	410	28.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.297	0.000	0.929
O3	1.297	0.000	0.929
C4	0.000	1.434	-0.934
C5	0.000	-1.434	-0.934
H6	0.000	2.314	-0.281
H7	0.000	-2.314	-0.281
H8	0.909	1.412	-1.547
H9	-0.909	1.412	-1.547
H10	-0.909	-1.412	-1.547
H11	0.909	-1.412	-1.547

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4912	1.4912	1.8243	1.8243	2.3622	2.3622	2.4183	2.4183	2.4183	2.4183
O2	1.4912		2.5947	2.6853	2.6853	2.9157	2.9157	3.6041	2.8762	2.8762	3.6041
O3	1.4912	2.5947		2.6853	2.6853	2.9157	2.9157	2.8762	3.6041	3.6041	2.8762
C4	1.8243	2.6853	2.6853		2.8673	1.0967	3.8044	1.0961	1.0961	3.0491	3.0491
C5	1.8243	2.6853	2.6853	2.8673		3.8044	1.0967	3.0491	3.0491	1.0961	1.0961
H6	2.3622	2.9157	2.9157	1.0967	3.8044		4.6282	1.8009	1.8009	4.0387	4.0387
H7	2.3622	2.9157	2.9157	3.8044	1.0967	4.6282		4.0387	4.0387	1.8009	1.8009
H8	2.4183	3.6041	2.8762	1.0961	3.0491	1.8009	4.0387		1.8179	3.3581	2.8235
H9	2.4183	2.8762	3.6041	1.0961	3.0491	1.8009	4.0387	1.8179		2.8235	3.3581
H10	2.4183	2.8762	3.6041	3.0491	1.0961	4.0387	1.8009	3.3581	2.8235		1.8179
H11	2.4183	3.6041	2.8762	3.0491	1.0961	4.0387	1.8009	2.8235	3.3581	1.8179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.203	S1	C4	H8	109.250
S1	C4	H9	109.250	S1	C5	H7	105.203
S1	C5	H10	109.250	S1	C5	H11	109.250
O2	S1	O3	120.921	O2	S1	C4	107.752
O2	S1	C5	107.752	O3	S1	C4	107.752
O3	S1	C5	107.752	C4	S1	C5	103.598
H6	C4	H8	110.427	H6	C4	H9	110.427
H7	C5	H10	110.427	H7	C5	H11	110.427
H8	C4	H9	112.046	H10	C5	H11	112.046

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

using model chemistry: PBEPBE/TZVP

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	0.533
2	O	-0.345
3	O	-0.345
4	C	-0.399
5	C	-0.399
6	H	0.175
7	H	0.175
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151

<r²>	132.149
(<r²>)^1/2	11.496

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

using model chemistry: PBEPBE/TZVP

States and conformations

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