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	hartrees
Energy at 0K	-667.730863
Energy at 298.15K	-667.740862
HF Energy	-667.730863
Nuclear repulsion energy	348.671035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3061	3.93
2	A	3188	3059	1.43
3	A	3160	3032	12.50
4	A	3140	3012	8.33
5	A	3128	3001	15.06
6	A	3084	2959	2.54
7	A	3082	2957	5.43
8	A	3065	2941	20.75
9	A	1544	1481	6.28
10	A	1538	1476	8.48
11	A	1501	1440	9.95
12	A	1498	1437	3.31
13	A	1491	1430	2.66
14	A	1444	1385	1.67
15	A	1376	1320	11.61
16	A	1336	1282	83.81
17	A	1305	1252	97.47
18	A	1279	1228	17.30
19	A	1130	1084	134.36
20	A	1086	1042	1.13
21	A	1065	1022	20.54
22	A	995	954	6.13
23	A	980	940	14.65
24	A	972	932	14.94
25	A	796	764	43.74
26	A	717	688	35.09
27	A	630	605	12.71
28	A	481	461	17.98
29	A	425	408	25.96
30	A	384	369	7.97
31	A	298	286	1.03
32	A	272	261	1.20
33	A	222	213	2.00
34	A	199	191	1.04
35	A	194	187	0.05
36	A	84	81	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	2.286	0.163	0.050
H2	2.279	-0.047	1.123
H3	3.227	-0.204	-0.372
H4	2.257	1.248	-0.095
C5	1.111	-0.534	-0.637
H6	1.176	-1.622	-0.530
H7	1.055	-0.310	-1.708
C8	-0.758	1.586	-0.304
H9	-0.739	1.741	-1.386
H10	-1.749	1.831	0.085
H11	-0.005	2.199	0.194
S12	-0.507	-0.156	0.077
O13	-0.403	-0.283	1.529
O14	-1.499	-0.920	-0.678

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0932	1.0950	1.0951	1.5293	2.1805	2.1975	3.3789	3.7020	4.3663	3.0687	2.8119	3.1012	4.0042
H2	1.0932		1.7773	1.7778	2.1680	2.5355	3.0953	3.7321	4.3130	4.5641	3.3356	2.9788	2.7231	4.2760
H3	1.0950	1.7773		1.7686	2.1578	2.4983	2.5518	4.3693	4.5327	5.3957	4.0677	3.7618	4.0987	4.7902
H4	1.0951	1.7778	1.7686		2.1870	3.0976	2.5443	3.0413	3.2998	4.0522	2.4710	3.1057	3.4723	4.3764
C5	1.5293	2.1680	2.1578	2.1870		1.0952	1.0951	2.8455	3.0263	3.7808	3.0672	1.8089	2.6553	2.6393
H6	2.1805	2.5355	2.4983	3.0976	1.0952		1.7676	3.7520	3.9633	4.5665	4.0643	2.3125	2.9197	2.7696
H7	2.1975	3.0953	2.5518	2.5443	1.0951	1.7676		2.9749	2.7440	3.9574	3.3223	2.3769	3.5506	2.8214
C8	3.3789	3.7321	4.3693	3.0413	2.8455	3.7520	2.9749		1.0924	1.0925	1.0920	1.8007	2.6417	2.6396
H9	3.7020	4.3130	4.5327	3.2998	3.0263	3.9633	2.7440	1.0924		1.7860	1.8016	2.4064	3.5643	2.8564
H10	4.3663	4.5641	5.3957	4.0522	3.7808	4.5665	3.9574	1.0925	1.7860		1.7856	2.3434	2.8922	2.8660
H11	3.0687	3.3356	4.0677	2.4710	3.0672	4.0643	3.3223	1.0920	1.8016	1.7856		2.4116	2.8461	3.5672
S12	2.8119	2.9788	3.7618	3.1057	1.8089	2.3125	2.3769	1.8007	2.4064	2.3434	2.4116		1.4621	1.4616
O13	3.1012	2.7231	4.0987	3.4723	2.6553	2.9197	3.5506	2.6417	3.5643	2.8922	2.8461	1.4621		2.5457
O14	4.0042	4.2760	4.7902	4.3764	2.6393	2.7696	2.8214	2.6396	2.8564	2.8660	3.5672	1.4616	2.5457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.289	C1	C5	H7	112.671
C1	C5	S12	114.518	H2	C1	H3	108.629
H2	C1	H4	108.662	H2	C1	C5	110.421
H3	C1	H4	107.714	H3	C1	C5	109.506
H4	C1	C5	111.818	C5	S12	C8	104.057
C5	S12	O13	108.073	C5	S12	O14	107.133
H6	C5	H7	107.610	H6	C5	S12	102.775
H7	C5	S12	107.305	C8	S12	O13	107.676
C8	S12	O14	107.567	H9	C8	H10	109.656
H9	C8	H11	111.127	H9	C8	S12	110.149
H10	C8	H11	109.646	H10	C8	S12	105.559
H11	C8	S12	110.552	O13	S12	O14	121.085

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

using model chemistry: TPSSh/6-31G*

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	-0.501
2	H	0.209
3	H	0.183
4	H	0.168
5	C	-0.503
6	H	0.230
7	H	0.205
8	C	-0.676
9	H	0.210
10	H	0.236
11	H	0.211
12	S	1.103
13	O	-0.539
14	O	-0.535

	x	y	z	Total
	2.995	2.769	-2.143	4.608
CHELPG
AIM
ESP

	x	y	z
x	8.900	-0.181	0.070
y	-0.181	7.907	0.037
z	0.070	0.037	7.581

<r²>	193.656
(<r²>)^1/2	13.916

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

using model chemistry: TPSSh/6-31G*

States and conformations

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