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	hartrees
Energy at 0K	-628.507037
Energy at 298.15K
HF Energy	-628.507037
Nuclear repulsion energy	276.695261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3050	0.80
2	A₁	3084	2952	1.28
3	A₁	1457	1395	2.83
4	A₁	1347	1290	33.27
5	A₁	1206	1155	149.97
6	A₁	1006	963	3.94
7	A₁	699	669	11.42
8	A₁	498	477	24.77
9	A₁	268	256	2.54
10	A₂	3193	3056	0.00
11	A₂	1445	1383	0.00
12	A₂	926	886	0.00
13	A₂	296	283	0.00
14	A₂	182	174	0.00
15	B₁	3197	3060	2.02
16	B₁	1465	1402	0.08
17	B₁	1407	1347	242.36
18	B₁	987	945	1.68
19	B₁	357	342	0.28
20	B₁	215	206	0.51
21	B₂	3184	3048	0.67
22	B₂	3082	2950	0.24
23	B₂	1447	1385	5.30
24	B₂	1330	1273	20.54
25	B₂	940	900	86.36
26	B₂	755	723	36.57
27	B₂	461	441	34.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.243	0.000	0.901
O3	1.243	0.000	0.901
C4	0.000	1.392	-0.904
C5	0.000	-1.392	-0.904
H6	0.000	2.267	-0.260
H7	0.000	-2.267	-0.260
H8	0.898	1.379	-1.513
H9	-0.898	1.379	-1.513
H10	-0.898	-1.379	-1.513
H11	0.898	-1.379	-1.513

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4330	1.4330	1.7695	1.7695	2.3107	2.3107	2.3666	2.3666	2.3666	2.3666
O2	1.4330		2.4855	2.5968	2.5968	2.8341	2.8341	3.5091	2.8017	2.8017	3.5091
O3	1.4330	2.4855		2.5968	2.5968	2.8341	2.8341	2.8017	3.5091	3.5091	2.8017
C4	1.7695	2.5968	2.5968		2.7844	1.0863	3.7153	1.0849	1.0849	2.9759	2.9759
C5	1.7695	2.5968	2.5968	2.7844		3.7153	1.0863	2.9759	2.9759	1.0849	1.0849
H6	2.3107	2.8341	2.8341	1.0863	3.7153		4.5337	1.7790	1.7790	3.9583	3.9583
H7	2.3107	2.8341	2.8341	3.7153	1.0863	4.5337		3.9583	3.9583	1.7790	1.7790
H8	2.3666	3.5091	2.8017	1.0849	2.9759	1.7790	3.9583		1.7961	3.2912	2.7579
H9	2.3666	2.8017	3.5091	1.0849	2.9759	1.7790	3.9583	1.7961		2.7579	3.2912
H10	2.3666	2.8017	3.5091	2.9759	1.0849	3.9583	1.7790	3.2912	2.7579		1.7961
H11	2.3666	3.5091	2.8017	2.9759	1.0849	3.9583	1.7790	2.7579	3.2912	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.509	S1	C4	H8	109.674
S1	C4	H9	109.674	S1	C5	H7	105.509
S1	C5	H10	109.674	S1	C5	H11	109.674
O2	S1	O3	120.279	O2	S1	C4	107.898
O2	S1	C5	107.898	O3	S1	C4	107.898
O3	S1	C5	107.898	C4	S1	C5	103.767
H6	C4	H8	110.031	H6	C4	H9	110.031
H7	C5	H10	110.031	H7	C5	H11	110.031
H8	C4	H9	111.734	H10	C5	H11	111.734

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

using model chemistry: B1B95/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	0.773
2	O	-0.449
3	O	-0.449
4	C	-0.356
5	C	-0.356
6	H	0.151
7	H	0.151
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134

<r²>	124.989
(<r²>)^1/2	11.180

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

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

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