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	hartrees
Energy at 0K	-278.169025
Energy at 298.15K	-278.178466
HF Energy	-277.585929
Nuclear repulsion energy	217.999316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3106	1.67
2	A	3218	3100	0.24
3	A	3178	3060	4.48
4	A	3153	3037	3.05
5	A	3136	3020	20.86
6	A	3087	2973	5.11
7	A	3066	2953	4.90
8	A	3035	2923	18.60
9	A	1543	1486	10.47
10	A	1530	1474	14.21
11	A	1495	1440	18.87
12	A	1484	1430	1.90
13	A	1476	1421	7.39
14	A	1466	1412	12.87
15	A	1407	1355	3.40
16	A	1360	1310	5.47
17	A	1295	1247	1.69
18	A	1137	1095	17.95
19	A	1101	1060	30.74
20	A	1064	1025	46.06
21	A	1041	1003	25.67
22	A	1002	965	7.29
23	A	961	925	78.90
24	A	857	826	104.64
25	A	813	783	8.61
26	A	679	654	43.14
27	A	569	548	6.47
28	A	410	395	14.33
29	A	349	336	38.16
30	A	321	309	32.61
31	A	263	253	2.02
32	A	242	233	1.67
33	A	194	187	3.31
34	A	182	175	2.32
35	A	149	144	0.30
36	A	63	61	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.239	0.175	-0.030
H2	2.234	0.118	1.071
H3	3.192	-0.233	-0.405
H4	2.180	1.235	-0.332
C5	1.079	-0.663	-0.618
H6	1.143	-1.731	-0.351
H7	0.944	-0.557	-1.707
C8	-1.002	1.537	-0.557
H9	-1.055	1.452	-1.651
H10	-1.980	1.786	-0.125
H11	-0.225	2.233	-0.216
S12	-0.599	-0.168	0.132
O13	-0.381	0.004	1.739
O14	-1.710	-1.202	-0.470

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1021	1.1035	1.1041	1.5476	2.2216	2.2416	3.5541	3.8865	4.5170	3.2153	2.8633	3.1657	4.2050
H2	1.1021		1.7945	1.7949	2.1905	2.5747	3.1361	3.8903	4.4727	4.6877	3.4897	2.9988	2.7017	4.4353
H3	1.1035	1.7945		1.7854	2.1677	2.5384	2.6182	4.5551	4.7364	5.5602	4.2188	3.8302	4.1743	4.9977
H4	1.1041	1.7949	1.7854		2.2135	3.1420	2.5748	3.2040	3.4999	4.2018	2.6063	3.1482	3.5169	4.5926
C5	1.5476	2.1905	2.1677	2.2135		1.1021	1.1019	3.0285	3.1769	3.9497	3.2014	1.9033	2.8519	2.8440
H6	2.2216	2.5747	2.5384	3.1420	1.1021		1.8038	3.9140	4.0805	4.7092	4.1953	2.3897	3.1150	2.9043
H7	2.2416	3.1361	2.6182	2.5748	1.1019	1.8038		3.0811	2.8349	4.0677	3.3725	2.4316	3.7344	2.9982
C8	3.5541	3.8903	4.5551	3.2040	3.0285	3.9140	3.0811		1.0982	1.0984	1.0975	1.8824	2.8297	2.8302
H9	3.8865	4.4727	4.7364	3.4999	3.1769	4.0805	2.8349	1.0982		1.8155	1.8319	2.4515	3.7473	2.9779
H10	4.5170	4.6877	5.5602	4.2018	3.9497	4.7092	4.0677	1.0984	1.8155		1.8137	2.4069	3.0346	3.0202
H11	3.2153	3.4897	4.2188	2.6063	3.2014	4.1953	3.3725	1.0975	1.8319	1.8137		2.4553	2.9695	3.7509
S12	2.8633	2.9988	3.8302	3.1482	1.9033	2.3897	2.4316	1.8824	2.4515	2.4069	2.4553		1.6316	1.6320
O13	3.1657	2.7017	4.1743	3.5169	2.8519	3.1150	3.7344	2.8297	3.7473	3.0346	2.9695	1.6316		2.8461
O14	4.2050	4.4353	4.9977	4.5926	2.8440	2.9043	2.9982	2.8302	2.9779	3.0202	3.7509	1.6320	2.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.869	C1	C5	H7	114.519
C1	C5	S12	111.727	H2	C1	H3	108.894
H2	C1	H4	108.894	H2	C1	C5	110.390
H3	C1	H4	107.947	H3	C1	C5	108.539
H4	C1	C5	112.097	C5	S12	C8	106.254
C5	S12	O13	107.319	C5	S12	O14	106.865
H6	C5	H7	109.847	H6	C5	S12	102.017
H7	C5	S12	104.864	C8	S12	O13	107.056
C8	S12	O14	107.063	H9	C8	H10	111.483
H9	C8	H11	113.092	H9	C8	S12	107.748
H10	C8	H11	111.370	H10	C8	S12	104.611
H11	C8	S12	108.052	O13	S12	O14	121.403

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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