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	hartrees
Energy at 0K	-628.402952
Energy at 298.15K
HF Energy	-628.402952
Nuclear repulsion energy	275.201999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3052	0.48
2	A₁	3085	2946	1.07
3	A₁	1459	1393	1.65
4	A₁	1349	1288	26.69
5	A₁	1193	1139	140.51
6	A₁	1006	960	4.00
7	A₁	694	663	10.28
8	A₁	492	469	22.31
9	A₁	271	258	2.76
10	A₂	3200	3055	0.00
11	A₂	1445	1379	0.00
12	A₂	923	881	0.00
13	A₂	289	276	0.00
14	A₂	184	175	0.00
15	B₁	3204	3059	1.99
16	B₁	1466	1399	0.79
17	B₁	1398	1335	216.54
18	B₁	984	940	2.52
19	B₁	353	337	0.09
20	B₁	216	207	0.47
21	B₂	3195	3051	0.86
22	B₂	3083	2943	0.12
23	B₂	1448	1383	5.72
24	B₂	1331	1271	15.62
25	B₂	940	897	80.46
26	B₂	749	715	35.10
27	B₂	456	435	30.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.250	0.000	0.906
O3	1.250	0.000	0.906
C4	0.000	1.398	-0.911
C5	0.000	-1.398	-0.911
H6	0.000	2.280	-0.269
H7	0.000	-2.280	-0.269
H8	0.901	1.383	-1.524
H9	-0.901	1.383	-1.524
H10	-0.901	-1.383	-1.524
H11	0.901	-1.383	-1.524

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4399	1.4399	1.7806	1.7806	2.3261	2.3261	2.3806	2.3806	2.3806	2.3806
O2	1.4399		2.4995	2.6117	2.6117	2.8535	2.8535	3.5280	2.8181	2.8181	3.5280
O3	1.4399	2.4995		2.6117	2.6117	2.8535	2.8535	2.8181	3.5280	3.5280	2.8181
C4	1.7806	2.6117	2.6117		2.7968	1.0909	3.7343	1.0899	1.0899	2.9877	2.9877
C5	1.7806	2.6117	2.6117	2.7968		3.7343	1.0909	2.9877	2.9877	1.0899	1.0899
H6	2.3261	2.8535	2.8535	1.0909	3.7343		4.5604	1.7865	1.7865	3.9761	3.9761
H7	2.3261	2.8535	2.8535	3.7343	1.0909	4.5604		3.9761	3.9761	1.7865	1.7865
H8	2.3806	3.5280	2.8181	1.0899	2.9877	1.7865	3.9761		1.8023	3.3020	2.7668
H9	2.3806	2.8181	3.5280	1.0899	2.9877	1.7865	3.9761	1.8023		2.7668	3.3020
H10	2.3806	2.8181	3.5280	2.9877	1.0899	3.9761	1.7865	3.3020	2.7668		1.8023
H11	2.3806	3.5280	2.8181	2.9877	1.0899	3.9761	1.7865	2.7668	3.3020	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.681	S1	C4	H8	109.709
S1	C4	H9	109.709	S1	C5	H7	105.681
S1	C5	H10	109.709	S1	C5	H11	109.709
O2	S1	O3	120.441	O2	S1	C4	107.907
O2	S1	C5	107.907	O3	S1	C4	107.907
O3	S1	C5	107.907	C4	S1	C5	103.505
H6	C4	H8	110.010	H6	C4	H9	110.010
H7	C5	H10	110.010	H7	C5	H11	110.010
H8	C4	H9	111.552	H10	C5	H11	111.552

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.528
2	O	-0.307
3	O	-0.307
4	C	-0.532
5	C	-0.532
6	H	0.207
7	H	0.207
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.184

<r²>	125.757
(<r²>)^1/2	11.214

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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