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	hartrees
Energy at 0K	-666.467141
Energy at 298.15K	-666.477481
HF Energy	-665.446104
Nuclear repulsion energy	352.386056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3056	1.03
2	A	3272	3048	0.62
3	A	3248	3025	7.35
4	A	3230	3009	9.36
5	A	3220	3000	8.15
6	A	3165	2948	2.96
7	A	3159	2943	1.51
8	A	3144	2929	16.29
9	A	1558	1451	7.87
10	A	1552	1446	8.57
11	A	1515	1411	10.79
12	A	1511	1408	2.67
13	A	1505	1402	2.66
14	A	1474	1373	1.77
15	A	1418	1321	17.05
16	A	1382	1288	54.11
17	A	1349	1257	219.58
18	A	1307	1218	15.07
19	A	1173	1093	178.57
20	A	1118	1042	1.03
21	A	1107	1031	18.74
22	A	1033	962	10.38
23	A	1014	945	12.08
24	A	1006	937	13.49
25	A	833	776	55.22
26	A	769	716	14.20
27	A	693	646	9.80
28	A	509	474	28.46
29	A	458	427	42.37
30	A	413	384	8.87
31	A	325	303	1.25
32	A	290	270	1.78
33	A	230	214	1.85
34	A	216	201	1.02
35	A	202	188	0.63
36	A	92	86	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	2.265	0.160	0.043
H2	2.263	-0.029	1.113
H3	3.196	-0.213	-0.376
H4	2.233	1.235	-0.121
C5	1.094	-0.547	-0.626
H6	1.154	-1.627	-0.500
H7	1.028	-0.339	-1.692
C8	-0.744	1.568	-0.318
H9	-0.724	1.699	-1.396
H10	-1.726	1.820	0.069
H11	0.014	2.171	0.171
S12	-0.501	-0.151	0.077
O13	-0.394	-0.259	1.523
O14	-1.496	-0.915	-0.659

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0864	1.0875	1.0881	1.5226	2.1733	2.1884	3.3409	3.6569	4.3225	3.0211	2.7831	3.0716	3.9737
H2	1.0864		1.7667	1.7672	2.1585	2.5268	3.0805	3.6933	4.2670	4.5196	3.2850	2.9546	2.6988	4.2493
H3	1.0875	1.7667		1.7580	2.1426	2.4866	2.5389	4.3237	4.4794	5.3442	4.0137	3.7248	4.0618	4.7522
H4	1.0881	1.7672	1.7580		2.1749	3.0826	2.5293	3.0017	3.2537	4.0068	2.4261	3.0716	3.4407	4.3379
C5	1.5226	2.1585	2.1426	2.1749		1.0889	1.0884	2.8189	2.9912	3.7476	3.0321	1.7874	2.6300	2.6162
H6	2.1733	2.5268	2.4866	3.0826	1.0889		1.7602	3.7206	3.9240	4.5284	4.0225	2.2915	2.8917	2.7488
H7	2.1884	3.0805	2.5389	2.5293	1.0884	1.7602		2.9429	2.7040	3.9179	3.2861	2.3454	3.5166	2.7872
C8	3.3409	3.6933	4.3237	3.0017	2.8189	3.7206	2.9429		1.0856	1.0861	1.0851	1.7800	2.6170	2.6162
H9	3.6569	4.2670	4.4794	3.2537	2.9912	3.9240	2.7040	1.0856		1.7789	1.7947	2.3749	3.5301	2.8230
H10	4.3225	4.5196	5.3442	4.0068	3.7476	4.5284	3.9179	1.0861	1.7789		1.7782	2.3210	2.8654	2.8397
H11	3.0211	3.2850	4.0137	2.4261	3.0321	4.0225	3.2861	1.0851	1.7947	1.7782		2.3805	2.8111	3.5345
S12	2.7831	2.9546	3.7248	3.0716	1.7874	2.2915	2.3454	1.7800	2.3749	2.3210	2.3805		1.4545	1.4543
O13	3.0716	2.6988	4.0618	3.4407	2.6300	2.8917	3.5166	2.6170	3.5301	2.8654	2.8111	1.4545		2.5312
O14	3.9737	4.2493	4.7522	4.3379	2.6162	2.7488	2.7872	2.6162	2.8230	2.8397	3.5345	1.4543	2.5312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.570	C1	C5	H7	112.835
C1	C5	S12	114.211	H2	C1	H3	108.722
H2	C1	H4	108.720	H2	C1	C5	110.536
H3	C1	H4	107.817	H3	C1	C5	109.211
H4	C1	C5	111.751	C5	S12	C8	104.405
C5	S12	O13	107.999	C5	S12	O14	107.167
H6	C5	H7	107.888	H6	C5	S12	102.918
H7	C5	S12	106.749	C8	S12	O13	107.593
C8	S12	O14	107.549	H9	C8	H10	109.999
H9	C8	H11	111.549	H9	C8	S12	109.551
H10	C8	H11	109.973	H10	C8	S12	105.593
H11	C8	S12	110.004	O13	S12	O14	120.958

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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