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	hartrees
Energy at 0K	-628.374227
Energy at 298.15K
HF Energy	-628.374227
Nuclear repulsion energy	270.857246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3067	0.27
2	A₁	3072	2963	1.57
3	A₁	1452	1401	4.79
4	A₁	1347	1299	15.78
5	A₁	1122	1082	176.41
6	A₁	1004	968	0.00
7	A₁	659	636	11.59
8	A₁	461	444	26.81
9	A₁	259	250	2.74
10	A₂	3183	3069	0.00
11	A₂	1443	1392	0.00
12	A₂	931	898	0.00
13	A₂	287	277	0.00
14	A₂	177	171	0.00
15	B₁	3187	3073	1.24
16	B₁	1459	1407	9.44
17	B₁	1301	1255	255.88
18	B₁	985	950	0.37
19	B₁	348	336	0.81
20	B₁	212	204	0.56
21	B₂	3179	3065	0.69
22	B₂	3070	2960	0.15
23	B₂	1442	1390	6.85
24	B₂	1328	1280	14.00
25	B₂	942	908	61.58
26	B₂	727	701	49.81
27	B₂	438	423	37.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.279	0.000	0.920
O3	1.279	0.000	0.920
C4	0.000	1.421	-0.922
C5	0.000	-1.421	-0.922
H6	0.000	2.296	-0.273
H7	0.000	-2.296	-0.273
H8	0.902	1.403	-1.531
H9	-0.902	1.403	-1.531
H10	-0.902	-1.403	-1.531
H11	0.902	-1.403	-1.531

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4734	1.4734	1.8042	1.8042	2.3425	2.3425	2.3963	2.3963	2.3963	2.3963
O2	1.4734		2.5586	2.6552	2.6552	2.8868	2.8868	3.5688	2.8494	2.8494	3.5688
O3	1.4734	2.5586		2.6552	2.6552	2.8868	2.8868	2.8494	3.5688	3.5688	2.8494
C4	1.8042	2.6552	2.6552		2.8429	1.0895	3.7741	1.0887	1.0887	3.0271	3.0271
C5	1.8042	2.6552	2.6552	2.8429		3.7741	1.0895	3.0271	3.0271	1.0887	1.0887
H6	2.3425	2.8868	2.8868	1.0895	3.7741		4.5929	1.7874	1.7874	4.0105	4.0105
H7	2.3425	2.8868	2.8868	3.7741	1.0895	4.5929		4.0105	4.0105	1.7874	1.7874
H8	2.3963	3.5688	2.8494	1.0887	3.0271	1.7874	4.0105		1.8045	3.3365	2.8064
H9	2.3963	2.8494	3.5688	1.0887	3.0271	1.7874	4.0105	1.8045		2.8064	3.3365
H10	2.3963	2.8494	3.5688	3.0271	1.0887	4.0105	1.7874	3.3365	2.8064		1.8045
H11	2.3963	3.5688	2.8494	3.0271	1.0887	4.0105	1.7874	2.8064	3.3365	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.418	S1	C4	H8	109.350
S1	C4	H9	109.350	S1	C5	H7	105.418
S1	C5	H10	109.350	S1	C5	H11	109.350
O2	S1	O3	120.517	O2	S1	C4	107.789
O2	S1	C5	107.789	O3	S1	C4	107.789
O3	S1	C5	107.789	C4	S1	C5	103.971
H6	C4	H8	110.288	H6	C4	H9	110.288
H7	C5	H10	110.288	H7	C5	H11	110.288
H8	C4	H9	111.933	H10	C5	H11	111.933

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

using model chemistry: B3PW91/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	0.628
2	O	-0.394
3	O	-0.394
4	C	-0.402
5	C	-0.402
6	H	0.176
7	H	0.176
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153

<r²>	129.705
(<r²>)^1/2	11.389

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

using model chemistry: B3PW91/TZVP

States and conformations

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