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	hartrees
Energy at 0K	-664.167250
Energy at 298.15K	-664.176696
Nuclear repulsion energy	334.257120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3100	0.32
2	A	3212	3099	0.32
3	A	3181	3069	1.74
4	A	3138	3028	0.31
5	A	3124	3015	11.99
6	A	3111	3002	3.38
7	A	3099	2990	0.79
8	A	3061	2953	13.74
9	A	1571	1516	11.11
10	A	1558	1503	19.58
11	A	1515	1462	22.89
12	A	1510	1457	0.22
13	A	1500	1447	11.20
14	A	1469	1418	21.47
15	A	1367	1319	6.48
16	A	1298	1252	3.25
17	A	1288	1243	1.08
18	A	1116	1076	62.45
19	A	1093	1055	19.31
20	A	1064	1027	7.03
21	A	999	964	11.61
22	A	982	947	25.83
23	A	949	915	0.14
24	A	892	861	39.58
25	A	810	781	11.20
26	A	617	595	53.55
27	A	537	518	13.68
28	A	427	412	10.27
29	A	367	354	10.47
30	A	305	294	26.43
31	A	251	242	2.21
32	A	234	226	2.04
33	A	210	202	1.71
34	A	180	174	1.72
35	A	144	139	0.10
36	A	81	78	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	2.286	0.101	0.054
H2	2.112	-0.307	1.054
H3	3.251	-0.253	-0.322
H4	2.323	1.193	0.124
C5	1.161	-0.361	-0.864
H6	1.191	-1.432	-1.073
H7	1.058	0.201	-1.794
C8	-0.857	1.684	-0.192
H9	-1.051	1.829	-1.254
H10	-1.738	1.912	0.407
H11	0.011	2.242	0.157
S12	-0.501	-0.160	0.069
O13	-0.213	-0.400	1.623
O14	-1.621	-1.021	-0.672

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0945	1.0944	1.0949	1.5235	2.1945	2.2206	3.5276	3.9787	4.4268	3.1257	2.7994	2.9929	4.1285
H2	1.0945		1.7878	1.7776	2.1419	2.5763	3.0792	3.7855	4.4601	4.4902	3.4228	2.7967	2.3949	4.1736
H3	1.0944	1.7878		1.7746	2.1619	2.4888	2.6793	4.5435	4.8690	5.4870	4.1171	3.7737	3.9754	4.9439
H4	1.0949	1.7776	1.7746		2.1774	3.0988	2.5026	3.2337	3.6998	4.1342	2.5395	3.1324	3.3494	4.5923
C5	1.5235	2.1419	2.1619	2.1774		1.0919	1.0911	2.9502	3.1367	3.8968	3.0229	1.9165	2.8416	2.8650
H6	2.1945	2.5763	2.4888	3.0988	1.0919		1.7899	3.8316	3.9619	4.6858	4.0501	2.4057	3.2101	2.8699
H7	2.2206	3.0792	2.6793	2.5026	1.0911	1.7899		2.9046	2.7190	3.9491	3.0116	2.4562	3.6953	3.1510
C8	3.5276	3.7855	4.5435	3.2337	2.9502	3.8316	2.9046		1.0893	1.0894	1.0894	1.8955	2.8377	2.8515
H9	3.9787	4.4601	4.8690	3.6998	3.1367	3.9619	2.7190	1.0893		1.7995	1.8132	2.4509	3.7350	2.9646
H10	4.4268	4.4902	5.4870	4.1342	3.8968	4.6858	3.9491	1.0894	1.7995		1.7972	2.4366	3.0253	3.1282
H11	3.1257	3.4228	4.1171	2.5395	3.0229	4.0501	3.0116	1.0894	1.8132	1.7972		2.4574	3.0303	3.7414
S12	2.7994	2.7967	3.7737	3.1324	1.9165	2.4057	2.4562	1.8955	2.4509	2.4366	2.4574		1.5993	1.5947
O13	2.9929	2.3949	3.9754	3.3494	2.8416	3.2101	3.6953	2.8377	3.7350	3.0253	3.0303	1.5993		2.7630
O14	4.1285	4.1736	4.9439	4.5923	2.8650	2.8699	3.1510	2.8515	2.9646	3.1282	3.7414	1.5947	2.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.047	C1	C5	H7	115.269
C1	C5	S12	108.391	H2	C1	H3	109.516
H2	C1	H4	108.567	H2	C1	C5	108.689
H3	C1	H4	108.302	H3	C1	C5	110.259
H4	C1	C5	111.475	C5	S12	C8	101.413
C5	S12	O13	107.507	C5	S12	O14	109.021
H6	C5	H7	110.157	H6	C5	S12	102.728
H7	C5	S12	106.234	C8	S12	O13	108.282
C8	S12	O14	109.268	H9	C8	H10	111.373
H9	C8	H11	112.655	H9	C8	S12	107.288
H10	C8	H11	111.147	H10	C8	S12	106.275
H11	C8	S12	107.749	O13	S12	O14	119.783

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.586	-0.239
2	H	0.247	0.106
3	H	0.220	0.096
4	H	0.199	0.082
5	C	-0.696	-0.182
6	H	0.271	0.120
7	H	0.242	0.104
8	C	-0.878	-0.577
9	H	0.247	0.194
10	H	0.273	0.216
11	H	0.248	0.186
12	S	1.352	0.897
13	O	-0.571	-0.496
14	O	-0.567	-0.508

	x	y	z	Total
	2.933	3.406	-2.394	5.092
CHELPG
AIM
ESP	2.956	3.463	-2.384	5.140

	x	y	z
x	9.271	-0.212	0.076
y	-0.212	8.032	0.055
z	0.076	0.055	7.562

<r²>	205.320
(<r²>)^1/2	14.329

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

using model chemistry: B3LYP/3-21G

States and conformations

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