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	hartrees
Energy at 0K	-666.523006
Energy at 298.15K	-666.533320
HF Energy	-665.515681
Nuclear repulsion energy	352.679203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3068	0.89
2	A	3215	3055	0.66
3	A	3196	3037	5.85
4	A	3180	3021	10.29
5	A	3169	3012	4.62
6	A	3110	2955	3.36
7	A	3104	2949	1.75
8	A	3091	2937	12.97
9	A	1520	1444	8.24
10	A	1518	1443	10.20
11	A	1475	1402	3.45
12	A	1472	1399	12.25
13	A	1463	1390	1.78
14	A	1435	1364	0.97
15	A	1379	1311	33.43
16	A	1366	1298	176.31
17	A	1333	1267	39.63
18	A	1285	1221	6.31
19	A	1162	1104	167.50
20	A	1104	1049	1.61
21	A	1084	1030	6.67
22	A	1014	963	4.18
23	A	984	935	28.84
24	A	974	925	7.67
25	A	816	776	60.68
26	A	751	714	18.65
27	A	684	650	14.30
28	A	502	477	24.59
29	A	459	436	35.70
30	A	409	389	7.28
31	A	323	307	1.15
32	A	296	281	1.40
33	A	241	229	2.23
34	A	217	206	0.89
35	A	195	185	0.36
36	A	89	85	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.256	0.158	0.039
H2	2.256	-0.066	1.107
H3	3.200	-0.184	-0.392
H4	2.203	1.242	-0.088
C5	1.092	-0.546	-0.646
H6	1.153	-1.632	-0.531
H7	1.017	-0.322	-1.713
C8	-0.744	1.570	-0.318
H9	-0.730	1.699	-1.400
H10	-1.732	1.818	0.073
H11	0.013	2.179	0.176
S12	-0.500	-0.153	0.079
O13	-0.367	-0.257	1.528
O14	-1.509	-0.915	-0.647

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0913	1.0927	1.0927	1.5229	2.1784	2.1988	3.3345	3.6548	4.3197	3.0222	2.7731	3.0441	3.9736
H2	1.0913		1.7753	1.7726	2.1585	2.5205	3.0911	3.7024	4.2798	4.5305	3.3077	2.9427	2.6636	4.2390
H3	1.0927	1.7753		1.7663	2.1539	2.5110	2.5554	4.3168	4.4723	5.3430	4.0078	3.7294	4.0512	4.7714
H4	1.0927	1.7726	1.7663		2.1777	3.0918	2.5479	2.9736	3.2448	3.9800	2.3964	3.0458	3.3854	4.3285
C5	1.5229	2.1585	2.1539	2.1777		1.0941	1.0932	2.8207	2.9877	3.7523	3.0440	1.7921	2.6334	2.6262
H6	2.1784	2.5205	2.5110	3.0918	1.0941		1.7704	3.7286	3.9241	4.5384	4.0409	2.3005	2.9053	2.7594
H7	2.1988	3.0911	2.5554	2.5479	1.0932	1.7704		2.9369	2.6887	3.9145	3.2906	2.3533	3.5242	2.8044
C8	3.3345	3.7024	4.3168	2.9736	2.8207	3.7286	2.9369		1.0903	1.0912	1.0895	1.7855	2.6243	2.6208
H9	3.6548	4.2798	4.4723	3.2448	2.9877	3.9241	2.6887	1.0903		1.7861	1.8071	2.3814	3.5397	2.8293
H10	4.3197	4.5305	5.3430	3.9800	3.7523	4.5384	3.9145	1.0912	1.7861		1.7851	2.3249	2.8785	2.8348
H11	3.0222	3.3077	4.0078	2.3964	3.0440	4.0409	3.2906	1.0895	1.8071	1.7851		2.3903	2.8123	3.5446
S12	2.7731	2.9427	3.7294	3.0458	1.7921	2.3005	2.3533	1.7855	2.3814	2.3249	2.3903		1.4585	1.4574
O13	3.0441	2.6636	4.0512	3.3854	2.6334	2.9053	3.5242	2.6243	3.5397	2.8785	2.8123	1.4585		2.5423
O14	3.9736	4.2390	4.7714	4.3285	2.6262	2.7594	2.8044	2.6208	2.8293	2.8348	3.5446	1.4574	2.5423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.639	C1	C5	H7	113.364
C1	C5	S12	113.300	H2	C1	H3	108.754
H2	C1	H4	108.511	H2	C1	C5	110.217
H3	C1	H4	107.842	H3	C1	C5	109.771
H4	C1	C5	111.667	C5	S12	C8	104.077
C5	S12	O13	107.774	C5	S12	O14	107.392
H6	C5	H7	108.071	H6	C5	S12	103.016
H7	C5	S12	106.779	C8	S12	O13	107.563
C8	S12	O14	107.403	H9	C8	H10	109.915
H9	C8	H11	111.998	H9	C8	S12	109.422
H10	C8	H11	109.887	H10	C8	S12	105.276
H11	C8	S12	110.125	O13	S12	O14	121.352

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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