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	hartrees
Energy at 0K	-665.779596
Energy at 298.15K	-665.789018
HF Energy	-665.179617
Nuclear repulsion energy	330.637530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3113	1.68
2	A	3217	3106	0.22
3	A	3177	3066	4.46
4	A	3149	3039	3.45
5	A	3133	3024	20.08
6	A	3084	2977	4.93
7	A	3064	2958	4.47
8	A	3033	2927	18.54
9	A	1543	1490	10.50
10	A	1531	1478	14.04
11	A	1491	1439	18.67
12	A	1481	1430	1.32
13	A	1473	1421	7.91
14	A	1466	1415	13.26
15	A	1392	1344	2.80
16	A	1349	1302	6.24
17	A	1289	1245	1.48
18	A	1125	1086	19.13
19	A	1099	1061	30.60
20	A	1057	1020	60.80
21	A	1029	993	24.46
22	A	998	963	10.40
23	A	961	927	72.19
24	A	856	827	108.14
25	A	811	783	8.47
26	A	650	628	43.04
27	A	550	530	8.36
28	A	412	397	15.73
29	A	351	339	37.20
30	A	322	310	30.75
31	A	262	253	2.01
32	A	240	232	1.46
33	A	195	188	3.22
34	A	179	173	2.07
35	A	155	149	0.22
36	A	66	64	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.346	0.184	-0.016
H2	2.320	0.098	1.083
H3	3.306	-0.222	-0.380
H4	2.302	1.251	-0.293
C5	1.192	-0.629	-0.647
H6	1.239	-1.704	-0.408
H7	1.068	-0.487	-1.732
C8	-0.880	1.602	-0.529
H9	-0.912	1.559	-1.626
H10	-1.865	1.838	-0.103
H11	-0.103	2.274	-0.145
S12	-0.501	-0.140	0.099
O13	-0.308	-0.033	1.703
O14	-1.603	-1.131	-0.556

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1023	1.1038	1.1040	1.5465	2.2232	2.2429	3.5616	3.8861	4.5252	3.2229	2.8683	3.1699	4.1971
H2	1.1023		1.7933	1.7954	2.1890	2.5762	3.1359	3.8856	4.4626	4.6841	3.4802	2.9970	2.7030	4.4249
H3	1.1038	1.7933		1.7855	2.1695	2.5432	2.6285	4.5688	4.7453	5.5729	4.2320	3.8382	4.1758	4.9953
H4	1.1040	1.7954	1.7855		2.2116	3.1423	2.5718	3.2096	3.4926	4.2117	2.6173	3.1536	3.5278	4.5813
C5	1.5465	2.1890	2.1695	2.2116		1.1022	1.1016	3.0466	3.1892	3.9648	3.2180	1.9132	2.8506	2.8407
H6	2.2232	2.5762	2.5432	3.1423	1.1022		1.8064	3.9285	4.0935	4.7189	4.2066	2.3939	3.1052	2.9027
H7	2.2429	3.1359	2.6285	2.5718	1.1016	1.8064		3.0989	2.8489	4.0810	3.3931	2.4359	3.7282	2.9883
C8	3.5616	3.8856	4.5688	3.2096	3.0466	3.9285	3.0989		1.0979	1.0985	1.0972	1.8901	2.8256	2.8270
H9	3.8861	4.4626	4.7453	3.4926	3.1892	4.0935	2.8489	1.0979		1.8176	1.8329	2.4557	3.7393	2.9765
H10	4.5252	4.6841	5.5729	4.2117	3.9648	4.7189	4.0810	1.0985	1.8176		1.8157	2.4106	3.0307	3.0143
H11	3.2229	3.4802	4.2320	2.6173	3.2180	4.2066	3.3931	1.0972	1.8329	1.8157		2.4592	2.9634	3.7437
S12	2.8683	2.9970	3.8382	3.1536	1.9132	2.3939	2.4359	1.8901	2.4557	2.4106	2.4592		1.6195	1.6197
O13	3.1699	2.7030	4.1758	3.5278	2.8506	3.1052	3.7282	2.8256	3.7393	3.0307	2.9634	1.6195		2.8256
O14	4.1971	4.4249	4.9953	4.5813	2.8407	2.9027	2.9883	2.8270	2.9765	3.0143	3.7437	1.6197	2.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.076	C1	C5	H7	114.735
C1	C5	S12	111.566	H2	C1	H3	108.758
H2	C1	H4	108.937	H2	C1	C5	110.341
H3	C1	H4	107.944	H3	C1	C5	108.741
H4	C1	C5	112.037	C5	S12	C8	106.455
C5	S12	O13	107.299	C5	S12	O14	106.744
H6	C5	H7	110.106	H6	C5	S12	101.701
H7	C5	S12	104.556	C8	S12	O13	106.984
C8	S12	O14	107.058	H9	C8	H10	111.691
H9	C8	H11	113.225	H9	C8	S12	107.563
H10	C8	H11	111.574	H10	C8	S12	104.389
H11	C8	S12	107.851	O13	S12	O14	121.452

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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