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	hartrees
Energy at 0K	-62.375813
Energy at 298.15K	-62.386272
Nuclear repulsion energy	147.590347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3033	12.34
2	A	3365	3022	9.34
3	A	3343	3002	33.41
4	A	3327	2987	3.74
5	A	3299	2963	51.25
6	A	3272	2938	8.46
7	A	3261	2928	8.44
8	A	3236	2906	35.89
9	A	1630	1464	5.54
10	A	1624	1459	7.56
11	A	1595	1432	8.95
12	A	1588	1426	2.35
13	A	1582	1421	3.65
14	A	1550	1392	0.21
15	A	1499	1346	9.71
16	A	1451	1303	13.46
17	A	1388	1246	219.97
18	A	1364	1225	59.86
19	A	1212	1088	183.11
20	A	1167	1048	0.24
21	A	1150	1033	41.73
22	A	1073	963	30.66
23	A	1064	955	2.50
24	A	1045	938	8.59
25	A	864	775	50.40
26	A	797	716	7.37
27	A	720	646	7.46
28	A	531	477	37.82
29	A	477	428	58.87
30	A	425	382	10.18
31	A	335	301	1.35
32	A	298	268	1.71
33	A	236	212	2.42
34	A	222	199	1.23
35	A	199	179	0.35
36	A	87	78	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.192	0.205	0.056
H2	2.210	0.015	1.127
H3	3.135	-0.136	-0.375
H4	2.121	1.280	-0.110
C5	1.036	-0.556	-0.615
H6	1.136	-1.632	-0.479
H7	0.959	-0.356	-1.681
C8	-0.922	1.512	-0.291
H9	-0.889	1.655	-1.368
H10	-1.926	1.701	0.081
H11	-0.208	2.150	0.221
S12	-0.585	-0.209	0.093
O13	-0.491	-0.331	1.538
O14	-1.552	-1.014	-0.634

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0876	1.0905	1.0907	1.5383	2.1849	2.2030	3.3953	3.6913	4.3814	3.0942	2.8081	3.1123	3.9976
H2	1.0876		1.7697	1.7715	2.1767	2.5384	3.0964	3.7495	4.3030	4.5867	3.3503	2.9883	2.7543	4.2792
H3	1.0905	1.7697		1.7614	2.1538	2.4985	2.5473	4.3792	4.5149	5.4025	4.0932	3.7495	4.1043	4.7752
H4	1.0907	1.7715	1.7614		2.1924	3.0961	2.5489	3.0571	3.2841	4.0731	2.5082	3.0955	3.4840	4.3624
C5	1.5383	2.1767	2.1538	2.1924		1.0883	1.0880	2.8667	3.0271	3.7884	3.0942	1.8026	2.6496	2.6281
H6	2.1849	2.5384	2.4985	3.0961	1.0883		1.7621	3.7623	3.9613	4.5600	4.0743	2.3050	2.9001	2.7624
H7	2.2030	3.0964	2.5473	2.5489	1.0880	1.7621		2.9935	2.7490	3.9570	3.3561	2.3567	3.5315	2.7991
C8	3.3953	3.7495	4.3792	3.0571	2.8667	3.7623	2.9935		1.0868	1.0871	1.0858	1.7956	2.6324	2.6265
H9	3.6913	4.3030	4.5149	3.2841	3.0271	3.9613	2.7490	1.0868		1.7820	1.7988	2.3875	3.5423	2.8461
H10	4.3814	4.5867	5.4025	4.0731	3.7884	4.5600	3.9570	1.0871	1.7820		1.7811	2.3336	2.8826	2.8325
H11	3.0942	3.3503	4.0932	2.5082	3.0942	4.0743	3.3561	1.0858	1.7988	1.7811		2.3928	2.8235	3.5430
S12	2.8081	2.9883	3.7495	3.0955	1.8026	2.3050	2.3567	1.7956	2.3875	2.3336	2.3928		1.4536	1.4534
O13	3.1123	2.7543	4.1043	3.4840	2.6496	2.9001	3.5315	2.6324	3.5423	2.8826	2.8235	1.4536		2.5124
O14	3.9976	4.2792	4.7752	4.3624	2.6281	2.7624	2.7991	2.6265	2.8461	2.8325	3.5430	1.4534	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.423	C1	C5	H7	112.914
C1	C5	S12	114.158	H2	C1	H3	108.683
H2	C1	H4	108.825	H2	C1	C5	110.813
H3	C1	H4	107.709	H3	C1	C5	108.836
H4	C1	C5	111.877	C5	S12	C8	105.638
C5	S12	O13	108.448	C5	S12	O14	107.156
H6	C5	H7	108.131	H6	C5	S12	102.950
H7	C5	S12	106.607	C8	S12	O13	107.764
C8	S12	O14	107.417	H9	C8	H10	110.118
H9	C8	H11	111.772	H9	C8	S12	109.377
H10	C8	H11	110.111	H10	C8	S12	105.447
H11	C8	S12	109.822	O13	S12	O14	119.601

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

using model chemistry: HF/CEP-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	-0.346
2	H	0.169
3	H	0.144
4	H	0.106
5	C	-0.214
6	H	0.178
7	H	0.144
8	C	-0.347
9	H	0.152
10	H	0.195
11	H	0.156
12	S	0.637
13	O	-0.490
14	O	-0.484

	x	y	z	Total
	3.567	3.448	-2.552	5.580
CHELPG
AIM
ESP

	x	y	z
x	8.097	-0.065	0.118
y	-0.065	7.364	0.065
z	0.118	0.065	7.054

<r²>	156.240
(<r²>)^1/2	12.500

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

using model chemistry: HF/CEP-31G*

States and conformations

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