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	hartrees
Energy at 0K	-667.597036
Energy at 298.15K	-667.606800
HF Energy	-667.597036
Nuclear repulsion energy	343.809797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3080	3.16
2	A	3105	3080	2.98
3	A	3072	3047	13.28
4	A	3051	3026	5.82
5	A	3038	3013	16.39
6	A	3006	2981	1.64
7	A	3000	2975	6.88
8	A	2984	2960	18.87
9	A	1496	1484	6.00
10	A	1488	1476	7.67
11	A	1454	1442	7.65
12	A	1450	1438	4.40
13	A	1445	1433	2.43
14	A	1400	1389	1.80
15	A	1322	1311	7.17
16	A	1282	1272	28.96
17	A	1250	1240	52.16
18	A	1234	1224	91.37
19	A	1080	1071	100.10
20	A	1049	1040	2.18
21	A	1022	1013	38.31
22	A	960	952	3.89
23	A	945	937	16.46
24	A	939	931	9.10
25	A	774	768	30.92
26	A	669	663	50.73
27	A	578	573	14.58
28	A	460	457	13.57
29	A	406	403	19.00
30	A	366	363	7.44
31	A	290	288	1.03
32	A	266	263	1.05
33	A	213	211	1.68
34	A	194	193	1.00
35	A	184	182	0.13
36	A	83	82	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.318	0.170	0.056
H2	2.319	-0.049	1.134
H3	3.265	-0.194	-0.373
H4	2.293	1.263	-0.078
C5	1.132	-0.525	-0.638
H6	1.201	-1.621	-0.542
H7	1.080	-0.293	-1.714
C8	-0.780	1.601	-0.296
H9	-0.754	1.772	-1.381
H10	-1.782	1.838	0.088
H11	-0.035	2.225	0.217
S12	-0.513	-0.160	0.075
O13	-0.423	-0.302	1.537
O14	-1.501	-0.930	-0.697

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0993	1.1016	1.1015	1.5405	2.1937	2.2093	3.4308	3.7511	4.4265	3.1283	2.8504	3.1510	4.0454
H2	1.0993		1.7852	1.7860	2.1852	2.5549	3.1148	3.7903	4.3681	4.6332	3.3986	3.0253	2.7827	4.3266
H3	1.1016	1.7852		1.7764	2.1750	2.5146	2.5657	4.4261	4.5863	5.4602	4.1339	3.8047	4.1546	4.8337
H4	1.1015	1.7860	1.7764		2.2043	3.1179	2.5625	3.0987	3.3525	4.1183	2.5357	3.1496	3.5260	4.4255
C5	1.5405	2.1852	2.1750	2.2043		1.1018	1.1016	2.8799	3.0636	3.8213	3.1075	1.8295	2.6828	2.6647
H6	2.1937	2.5549	2.5146	3.1179	1.1018		1.7749	3.7903	4.0045	4.6107	4.1102	2.3351	2.9493	2.7937
H7	2.2093	3.1148	2.5657	2.5625	1.1016	1.7749		3.0093	2.7814	3.9970	3.3627	2.3985	3.5810	2.8463
C8	3.4308	3.7903	4.4261	3.0987	2.8799	3.7903	3.0093		1.0990	1.0990	1.0984	1.8195	2.6663	2.6624
H9	3.7511	4.3681	4.5863	3.3525	3.0636	4.0045	2.7814	1.0990		1.7945	1.8098	2.4310	3.5952	2.8855
H10	4.4265	4.6332	5.4602	4.1183	3.8213	4.6107	3.9970	1.0990	1.7945		1.7940	2.3668	2.9197	2.8907
H11	3.1283	3.3986	4.1339	2.5357	3.1075	4.1102	3.3627	1.0984	1.8098	1.7940		2.4367	2.8777	3.5970
S12	2.8504	3.0253	3.8047	3.1496	1.8295	2.3351	2.3985	1.8195	2.4310	2.3668	2.4367		1.4718	1.4713
O13	3.1510	2.7827	4.1546	3.5260	2.6828	2.9493	3.5810	2.6663	3.5952	2.9197	2.8777	1.4718		2.5585
O14	4.0454	4.3266	4.8337	4.4255	2.6647	2.7937	2.8463	2.6624	2.8855	2.8907	3.5970	1.4713	2.5585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.155	C1	C5	H7	112.415
C1	C5	S12	115.253	H2	C1	H3	108.413
H2	C1	H4	108.493	H2	C1	C5	110.628
H3	C1	H4	107.472	H3	C1	C5	109.699
H4	C1	C5	112.017	C5	S12	C8	104.228
C5	S12	O13	108.226	C5	S12	O14	107.164
H6	C5	H7	107.328	H6	C5	S12	102.782
H7	C5	S12	107.202	C8	S12	O13	107.746
C8	S12	O14	107.534	H9	C8	H10	109.464
H9	C8	H11	110.891	H9	C8	S12	110.357
H10	C8	H11	109.457	H10	C8	S12	105.717
H11	C8	S12	110.814	O13	S12	O14	120.763

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.420
2	H	0.180
3	H	0.151
4	H	0.143
5	C	-0.411
6	H	0.194
7	H	0.170
8	C	-0.582
9	H	0.181
10	H	0.206
11	H	0.183
12	S	0.999
13	O	-0.498
14	O	-0.495

	x	y	z	Total
	2.924	2.750	-2.049	4.507
CHELPG
AIM
ESP

	x	y	z
x	9.366	-0.237	0.049
y	-0.237	8.224	0.032
z	0.049	0.032	7.817

<r²>	198.886
(<r²>)^1/2	14.103

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

using model chemistry: BLYP/6-31G*

States and conformations

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