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	hartrees
Energy at 0K	-667.592322
Energy at 298.15K	-667.602196
HF Energy	-667.592322
Nuclear repulsion energy	346.996099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3086	2.81
2	A	3137	3083	1.51
3	A	3104	3050	12.83
4	A	3085	3032	3.33
5	A	3072	3020	17.60
6	A	3025	2973	5.60
7	A	3023	2971	4.09
8	A	3003	2951	23.65
9	A	1481	1456	7.56
10	A	1475	1450	9.42
11	A	1439	1414	10.00
12	A	1435	1411	3.79
13	A	1430	1405	3.30
14	A	1389	1366	3.08
15	A	1314	1291	11.28
16	A	1280	1258	33.84
17	A	1248	1227	90.43
18	A	1231	1210	107.42
19	A	1084	1065	125.55
20	A	1056	1037	1.57
21	A	1030	1012	37.49
22	A	967	950	3.91
23	A	947	931	20.38
24	A	941	925	3.89
25	A	777	763	33.93
26	A	689	677	43.18
27	A	598	588	11.61
28	A	464	456	16.35
29	A	415	407	23.84
30	A	376	370	7.18
31	A	299	294	1.09
32	A	270	266	1.31
33	A	220	217	1.89
34	A	202	199	1.00
35	A	190	187	0.10
36	A	72	71	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.293	0.160	0.051
H2	2.280	-0.027	1.130
H3	3.243	-0.212	-0.356
H4	2.259	1.244	-0.118
C5	1.132	-0.557	-0.634
H6	1.185	-1.647	-0.507
H7	1.056	-0.341	-1.707
C8	-0.744	1.607	-0.317
H9	-0.704	1.738	-1.403
H10	-1.738	1.862	0.063
H11	0.022	2.199	0.194
S12	-0.510	-0.155	0.076
O13	-0.421	-0.277	1.552
O14	-1.520	-0.923	-0.692

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0960	1.0981	1.0977	1.5266	2.1912	2.2068	3.3836	3.6855	4.3754	3.0548	2.8202	3.1320	4.0325
H2	1.0960		1.7810	1.7819	2.1707	2.5500	3.1062	3.7290	4.2936	4.5661	3.3055	2.9847	2.7446	4.3083
H3	1.0981	1.7810		1.7727	2.1569	2.5134	2.5736	4.3817	4.5246	5.4114	4.0598	3.7778	4.1314	4.8274
H4	1.0977	1.7819	1.7727		2.1867	3.1082	2.5463	3.0312	3.2673	4.0489	2.4521	3.1083	3.5054	4.3940
C5	1.5266	2.1707	2.1569	2.1867		1.0980	1.0976	2.8816	3.0382	3.8178	3.0841	1.8336	2.6962	2.6778
H6	2.1912	2.5500	2.5134	3.1082	1.0980		1.7786	3.7872	3.9783	4.6019	4.0777	2.3319	2.9484	2.8065
H7	2.2068	3.1062	2.5736	2.5463	1.0976	1.7786		2.9944	2.7407	3.9740	3.3362	2.3807	3.5792	2.8298
C8	3.3836	3.7290	4.3817	3.0312	2.8816	3.7872	2.9944		1.0946	1.0948	1.0940	1.8204	2.6741	2.6728
H9	3.6855	4.2936	4.5246	3.2673	3.0382	3.9783	2.7407	1.0946		1.7984	1.8135	2.4100	3.5884	2.8725
H10	4.3754	4.5661	5.4114	4.0489	3.8178	4.6019	3.9740	1.0948	1.7984		1.7971	2.3611	2.9205	2.8929
H11	3.0548	3.3055	4.0598	2.4521	3.0841	4.0777	3.3362	1.0940	1.8135	1.7971		2.4155	2.8588	3.5922
S12	2.8202	2.9847	3.7778	3.1083	1.8336	2.3319	2.3807	1.8204	2.4100	2.3611	2.4155		1.4838	1.4833
O13	3.1320	2.7446	4.1314	3.5054	2.6962	2.9484	3.5792	2.6741	3.5884	2.9205	2.8588	1.4838		2.5807
O14	4.0325	4.3083	4.8274	4.3940	2.6778	2.8065	2.8298	2.6728	2.8725	2.8929	3.5922	1.4833	2.5807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.819	C1	C5	H7	113.120
C1	C5	S12	114.356	H2	C1	H3	108.520
H2	C1	H4	108.527	H2	C1	C5	110.628
H3	C1	H4	107.589	H3	C1	C5	109.609
H4	C1	C5	111.861	C5	S12	C8	104.406
C5	S12	O13	108.344	C5	S12	O14	107.343
H6	C5	H7	107.720	H6	C5	S12	102.764
H7	C5	S12	106.313	C8	S12	O13	107.530
C8	S12	O14	107.475	H9	C8	H10	110.118
H9	C8	H11	111.612	H9	C8	S12	109.366
H10	C8	H11	109.966	H10	C8	S12	105.769
H11	C8	S12	109.843	O13	S12	O14	120.612

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)

using model chemistry: B97D3/6-31+G**

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	C	-0.516
2	H	0.201
3	H	0.171
4	H	0.157
5	C	-0.319
6	H	0.213
7	H	0.193
8	C	-0.502
9	H	0.196
10	H	0.219
11	H	0.197
12	S	0.803
13	O	-0.503
14	O	-0.510

	x	y	z	Total
	3.329	2.865	-2.160	4.894
CHELPG
AIM
ESP

	x	y	z
x	10.552	-0.107	0.140
y	-0.107	9.491	0.075
z	0.140	0.075	9.125

<r²>	195.702
(<r²>)^1/2	13.989

All results from a given calculation for C3H8O2S ((Methylsulfonyl)ethane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂S ((Methylsulfonyl)ethane)