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	hartrees
Energy at 0K	-628.511738
Energy at 298.15K
HF Energy	-628.511738
Nuclear repulsion energy	276.676134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3190	0.65
2	A₁	3087	3087	1.33
3	A₁	1458	1458	2.67
4	A₁	1348	1348	31.32
5	A₁	1201	1201	156.59
6	A₁	1006	1006	3.74
7	A₁	700	700	10.78
8	A₁	497	497	25.08
9	A₁	267	267	2.62
10	A₂	3196	3196	0.00
11	A₂	1444	1444	0.00
12	A₂	925	925	0.00
13	A₂	296	296	0.00
14	A₂	181	181	0.00
15	B₁	3201	3201	1.70
16	B₁	1464	1464	0.44
17	B₁	1399	1399	255.02
18	B₁	986	986	1.71
19	B₁	357	357	0.26
20	B₁	215	215	0.48
21	B₂	3189	3189	0.74
22	B₂	3085	3085	0.29
23	B₂	1447	1447	5.38
24	B₂	1331	1331	20.06
25	B₂	939	939	85.44
26	B₂	755	755	35.56
27	B₂	461	461	35.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.187
O2	-1.243	0.000	0.902
O3	1.243	0.000	0.902
C4	0.000	1.392	-0.904
C5	0.000	-1.392	-0.904
H6	0.000	2.266	-0.259
H7	0.000	-2.266	-0.259
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		1.4339	1.4339	1.7686	1.7686	2.3098	2.3098	2.3656	2.3656	2.3656	2.3656
O2	1.4339		2.4859	2.5968	2.5968	2.8335	2.8335	3.5092	2.8018	2.8018	3.5092
O3	1.4339	2.4859		2.5968	2.5968	2.8335	2.8335	2.8018	3.5092	3.5092	2.8018
C4	1.7686	2.5968	2.5968		2.7843	1.0863	3.7149	1.0849	1.0849	2.9759	2.9759
C5	1.7686	2.5968	2.5968	2.7843		3.7149	1.0863	2.9759	2.9759	1.0849	1.0849
H6	2.3098	2.8335	2.8335	1.0863	3.7149		4.5327	1.7791	1.7791	3.9580	3.9580
H7	2.3098	2.8335	2.8335	3.7149	1.0863	4.5327		3.9580	3.9580	1.7791	1.7791
H8	2.3656	3.5092	2.8018	1.0849	2.9759	1.7791	3.9580		1.7959	3.2911	2.7579
H9	2.3656	2.8018	3.5092	1.0849	2.9759	1.7791	3.9580	1.7959		2.7579	3.2911
H10	2.3656	2.8018	3.5092	2.9759	1.0849	3.9580	1.7791	3.2911	2.7579		1.7959
H11	2.3656	3.5092	2.8018	2.9759	1.0849	3.9580	1.7791	2.7579	3.2911	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.509	S1	C4	H8	109.665
S1	C4	H9	109.665	S1	C5	H7	105.509
S1	C5	H10	109.665	S1	C5	H11	109.665
O2	S1	O3	120.191	O2	S1	C4	107.908
O2	S1	C5	107.908	O3	S1	C4	107.908
O3	S1	C5	107.908	C4	S1	C5	103.841
H6	C4	H8	110.051	H6	C4	H9	110.051
H7	C5	H10	110.051	H7	C5	H11	110.051
H8	C4	H9	111.715	H10	C5	H11	111.715

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

using model chemistry: B1B95/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	0.760
2	O	-0.463
3	O	-0.463
4	C	-0.327
5	C	-0.327
6	H	0.143
7	H	0.143
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133

<r²>	125.061
(<r²>)^1/2	11.183

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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