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	hartrees
Energy at 0K	-666.547293
Energy at 298.15K	-666.557444
HF Energy	-665.535278
Nuclear repulsion energy	350.155326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3069	0.79
2	A	3227	3059	0.55
3	A	3204	3037	6.17
4	A	3188	3021	7.56
5	A	3179	3013	6.26
6	A	3117	2955	3.15
7	A	3109	2947	1.87
8	A	3098	2937	13.60
9	A	1526	1446	6.89
10	A	1519	1440	9.00
11	A	1479	1402	8.44
12	A	1477	1400	2.84
13	A	1465	1388	2.65
14	A	1440	1365	1.86
15	A	1373	1302	16.65
16	A	1344	1274	55.25
17	A	1314	1246	172.60
18	A	1284	1217	18.08
19	A	1140	1081	155.48
20	A	1102	1044	0.95
21	A	1080	1023	15.43
22	A	1010	957	3.60
23	A	982	931	18.44
24	A	979	928	9.18
25	A	806	764	49.90
26	A	740	701	25.66
27	A	662	628	12.41
28	A	483	458	23.43
29	A	445	422	35.48
30	A	398	377	7.90
31	A	317	301	1.02
32	A	285	270	1.79
33	A	227	215	2.22
34	A	211	200	1.09
35	A	179	169	0.27
36	A	73	70	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	0.147	0.048
H2	2.263	-0.068	1.115
H3	3.202	-0.217	-0.378
H4	2.236	1.227	-0.092
C5	1.099	-0.540	-0.639
H6	1.154	-1.625	-0.532
H7	1.038	-0.308	-1.702
C8	-0.723	1.588	-0.294
H9	-0.698	1.740	-1.371
H10	-1.707	1.842	0.095
H11	0.039	2.177	0.211
S12	-0.506	-0.152	0.075
O13	-0.400	-0.290	1.528
O14	-1.513	-0.897	-0.682

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0883	1.0896	1.0897	1.5197	2.1721	2.1872	3.3374	3.6533	4.3214	3.0187	2.7897	3.0821	3.9897
H2	1.0883		1.7701	1.7707	2.1566	2.5230	3.0813	3.6937	4.2679	4.5220	3.2867	2.9584	2.7037	4.2626
H3	1.0896	1.7701		1.7613	2.1433	2.4902	2.5390	4.3212	4.4751	5.3446	4.0103	3.7358	4.0760	4.7735
H4	1.0897	1.7707	1.7613		2.1714	3.0822	2.5270	2.9878	3.2414	3.9950	2.4123	3.0736	3.4461	4.3493
C5	1.5197	2.1566	2.1433	2.1714		1.0911	1.0905	2.8229	2.9943	3.7536	3.0376	1.7987	2.6468	2.6370
H6	2.1721	2.5230	2.4902	3.0822	1.0911		1.7656	3.7283	3.9311	4.5383	4.0305	2.2999	2.9052	2.7681
H7	2.1872	3.0813	2.5390	2.5270	1.0905	1.7656		2.9455	2.7046	3.9225	3.2906	2.3588	3.5360	2.8100
C8	3.3374	3.6937	4.3212	2.9878	2.8229	3.7283	2.9455		1.0878	1.0883	1.0873	1.7923	2.6369	2.6363
H9	3.6533	4.2679	4.4751	3.2414	2.9943	3.9311	2.7046	1.0878		1.7829	1.7987	2.3893	3.5519	2.8452
H10	4.3214	4.5220	5.3446	3.9950	3.7536	4.5383	3.9225	1.0883	1.7829		1.7816	2.3285	2.8825	2.8539
H11	3.0187	3.2867	4.0103	2.4123	3.0376	4.0305	3.2906	1.0873	1.7987	1.7816		2.3957	2.8309	3.5572
S12	2.7897	2.9584	3.7358	3.0736	1.7987	2.2999	2.3588	1.7923	2.3893	2.3285	2.3957		1.4636	1.4635
O13	3.0821	2.7037	4.0760	3.4461	2.6468	2.9052	3.5360	2.6369	3.5519	2.8825	2.8309	1.4636		2.5475
O14	3.9897	4.2626	4.7735	4.3493	2.6370	2.7681	2.8100	2.6363	2.8452	2.8539	3.5572	1.4635	2.5475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.548	C1	C5	H7	112.814
C1	C5	S12	114.161	H2	C1	H3	108.733
H2	C1	H4	108.779	H2	C1	C5	110.472
H3	C1	H4	107.847	H3	C1	C5	109.347
H4	C1	C5	111.584	C5	S12	C8	103.647
C5	S12	O13	108.012	C5	S12	O14	107.425
H6	C5	H7	108.052	H6	C5	S12	102.712
H7	C5	S12	106.888	C8	S12	O13	107.740
C8	S12	O14	107.717	H9	C8	H10	110.027
H9	C8	H11	111.576	H9	C8	S12	109.682
H10	C8	H11	109.945	H10	C8	S12	105.235
H11	C8	S12	110.185	O13	S12	O14	120.986

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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