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	hartrees
Energy at 0K	-667.605625
Energy at 298.15K	-667.615213
Nuclear repulsion energy	341.652025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3100	2.99
2	A	3092	3097	1.17
3	A	3056	3061	10.76
4	A	3038	3042	3.37
5	A	3022	3027	15.42
6	A	2984	2989	6.20
7	A	2980	2984	2.42
8	A	2963	2967	19.69
9	A	1435	1438	4.61
10	A	1426	1428	8.06
11	A	1395	1397	3.72
12	A	1384	1386	3.65
13	A	1380	1383	4.69
14	A	1352	1355	0.96
15	A	1253	1255	7.12
16	A	1231	1233	24.47
17	A	1209	1211	19.60
18	A	1190	1192	120.65
19	A	1045	1047	59.05
20	A	1031	1033	33.78
21	A	988	990	37.42
22	A	944	946	5.33
23	A	905	907	23.92
24	A	892	894	0.58
25	A	756	757	26.10
26	A	636	637	58.41
27	A	554	555	14.98
28	A	436	437	14.04
29	A	393	394	20.22
30	A	351	352	7.97
31	A	280	280	1.04
32	A	260	260	0.98
33	A	209	210	2.00
34	A	190	190	0.91
35	A	160	160	0.29
36	A	77	77	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.325	0.178	0.045
H2	2.294	-0.077	1.122
H3	3.290	-0.172	-0.374
H4	2.298	1.282	-0.053
C5	1.163	-0.493	-0.692
H6	1.212	-1.600	-0.647
H7	1.066	-0.196	-1.755
C8	-0.867	1.602	-0.345
H9	-0.927	1.699	-1.445
H10	-1.848	1.811	0.119
H11	-0.087	2.253	0.090
S12	-0.508	-0.165	0.086
O13	-0.347	-0.241	1.586
O14	-1.514	-1.019	-0.645

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1069	1.1091	1.1090	1.5313	2.2087	2.2287	3.5169	3.8868	4.4819	3.1820	2.8538	3.1122	4.0800
H2	1.1069		1.7998	1.7966	2.1783	2.5732	3.1308	3.8685	4.4852	4.6617	3.4877	2.9892	2.6864	4.3027
H3	1.1091	1.7998		1.7891	2.1752	2.5366	2.6188	4.5200	4.7361	5.5299	4.1833	3.8261	4.1320	4.8861
H4	1.1090	1.7966	1.7891		2.2024	3.1367	2.5693	3.1949	3.5374	4.1837	2.5793	3.1605	3.4646	4.4924
C5	1.5313	2.1783	2.1752	2.2024		1.1084	1.1081	2.9377	3.1207	3.8775	3.1168	1.8721	2.7443	2.7284
H6	2.2087	2.5732	2.5366	3.1367	1.1084		1.7945	3.8292	4.0112	4.6459	4.1317	2.3567	3.0430	2.7868
H7	2.2287	3.1308	2.6188	2.5693	1.1081	1.7945		2.9922	2.7669	4.0036	3.2751	2.4218	3.6274	2.9267
C8	3.5169	3.8685	4.5200	3.1949	2.9377	3.8292	2.9922		1.1051	1.1054	1.1050	1.8534	2.7199	2.7165
H9	3.8868	4.4852	4.7361	3.5374	3.1207	4.0112	2.7669	1.1051		1.8180	1.8346	2.4472	3.6447	2.8936
H10	4.4819	4.6617	5.5299	4.1837	3.8775	4.6459	4.0036	1.1054	1.8180		1.8157	2.3877	2.9360	2.9509
H11	3.1820	3.4877	4.1833	2.5793	3.1168	4.1317	3.2751	1.1050	1.8346	1.8157		2.4537	2.9200	3.6444
S12	2.8538	2.9892	3.8261	3.1605	1.8721	2.3567	2.4218	1.8534	2.4472	2.3877	2.4537		1.5109	1.5086
O13	3.1122	2.6864	4.1320	3.4646	2.7443	3.0430	3.6274	2.7199	3.6447	2.9360	2.9200	1.5109		2.6350
O14	4.0800	4.3027	4.8861	4.4924	2.7284	2.7868	2.9267	2.7165	2.8936	2.9509	3.6444	1.5086	2.6350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.609	C1	C5	H7	114.257
C1	C5	S12	113.596	H2	C1	H3	108.617
H2	C1	H4	108.345	H2	C1	C5	110.284
H3	C1	H4	107.523	H3	C1	C5	109.905
H4	C1	C5	112.063	C5	S12	C8	104.101
C5	S12	O13	107.954	C5	S12	O14	107.129
H6	C5	H7	108.118	H6	C5	S12	101.410
H7	C5	S12	105.843	C8	S12	O13	107.457
C8	S12	O14	107.358	H9	C8	H10	110.662
H9	C8	H11	112.221	H9	C8	S12	108.985
H10	C8	H11	110.463	H10	C8	S12	104.766
H11	C8	S12	109.462	O13	S12	O14	121.543

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

using model chemistry: BLYP/cc-pVDZ

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	0.010
2	H	0.042
3	H	0.022
4	H	0.019
5	C	-0.124
6	H	0.054
7	H	0.035
8	C	-0.097
9	H	0.051
10	H	0.068
11	H	0.052
12	S	0.720
13	O	-0.423
14	O	-0.427

	x	y	z	Total
	2.641	2.626	-2.072	4.262
CHELPG
AIM
ESP

	x	y	z
x	10.050	-0.374	0.121
y	-0.374	8.783	0.095
z	0.121	0.095	8.226

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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