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	hartrees
Energy at 0K	-62.107200
Energy at 298.15K	-62.116638
Nuclear repulsion energy	139.212738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3362	3067	0.86
2	A	3355	3062	0.59
3	A	3327	3036	3.47
4	A	3284	2997	6.44
5	A	3251	2966	30.77
6	A	3238	2955	5.20
7	A	3210	2929	5.19
8	A	3166	2889	25.04
9	A	1643	1499	6.86
10	A	1632	1489	13.24
11	A	1596	1456	16.61
12	A	1587	1448	10.01
13	A	1572	1434	7.14
14	A	1566	1429	10.01
15	A	1498	1367	0.32
16	A	1439	1313	24.37
17	A	1376	1255	2.21
18	A	1216	1110	10.22
19	A	1184	1081	12.74
20	A	1121	1023	5.98
21	A	1109	1012	8.60
22	A	1061	969	10.57
23	A	858	783	7.94
24	A	794	725	1.49
25	A	755	689	0.73
26	A	692	631	0.33
27	A	578	528	1.79
28	A	393	359	4.59
29	A	303	276	43.80
30	A	286	261	45.78
31	A	260	237	10.10
32	A	240	219	1.24
33	A	203	185	5.24
34	A	175	160	1.16
35	A	148	135	0.70
36	A	73	67	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.245	0.174	-0.078
H2	2.249	0.314	0.995
H3	3.181	-0.293	-0.369
H4	2.198	1.146	-0.558
C5	1.094	-0.738	-0.506
H6	1.161	-1.726	-0.074
H7	0.967	-0.822	-1.576
C8	-0.968	1.474	-0.659
H9	-0.974	1.332	-1.729
H10	-1.952	1.727	-0.296
H11	-0.237	2.198	-0.336
S12	-0.569	-0.147	0.133
O13	-0.396	0.151	1.790
O14	-1.714	-1.256	-0.437

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0822	1.0855	1.0854	1.5299	2.1877	2.2070	3.5143	3.7980	4.4800	3.2126	2.8402	3.2347	4.2244
H2	1.0822		1.7594	1.7633	2.1670	2.5477	3.0899	3.7993	4.3410	4.6166	3.3914	2.9833	2.7672	4.4971
H3	1.0855	1.7594		1.7527	2.1383	2.4938	2.5767	4.5185	4.6634	5.5159	4.2290	3.7859	4.2010	4.9886
H4	1.0854	1.7633	1.7527		2.1848	3.0920	2.5350	3.1848	3.3861	4.1986	2.6620	3.1321	3.6382	4.5923
C5	1.5299	2.1670	2.1383	2.1848		1.0804	1.0808	3.0276	3.1706	3.9235	3.2275	1.8766	2.8771	2.8555
H6	2.1877	2.5477	2.4938	3.0920	1.0804		1.7635	3.8880	4.0798	4.6544	4.1736	2.3515	3.0695	2.9355
H7	2.2070	3.0899	2.5767	2.5350	1.0808	1.7635		3.1391	2.9027	4.0806	3.4792	2.3946	3.7589	2.9441
C8	3.5143	3.7993	4.5185	3.1848	3.0276	3.8880	3.1391		1.0789	1.0787	1.0781	1.8482	2.8417	2.8389
H9	3.7980	4.3410	4.6634	3.3861	3.1706	4.0798	2.9027	1.0789		1.7791	1.7982	2.4120	3.7559	2.9852
H10	4.4800	4.6166	5.5159	4.1986	3.9235	4.6544	4.0806	1.0787	1.7791		1.7783	2.3684	3.0422	2.9960
H11	3.2126	3.3914	4.2290	2.6620	3.2275	4.1736	3.4792	1.0781	1.7982	1.7783		2.4142	2.9549	3.7574
S12	2.8402	2.9833	3.7859	3.1321	1.8766	2.3515	2.3946	1.8482	2.4120	2.3684	2.4142		1.6918	1.6926
O13	3.2347	2.7672	4.2010	3.6382	2.8771	3.0695	3.7589	2.8417	3.7559	3.0422	2.9549	1.6918		2.9451
O14	4.2244	4.4971	4.9886	4.5923	2.8555	2.9355	2.9441	2.8389	2.9852	2.9960	3.7574	1.6926	2.9451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.742	C1	C5	H7	114.318
C1	C5	S12	112.571	H2	C1	H3	108.522
H2	C1	H4	108.881	H2	C1	C5	110.950
H3	C1	H4	107.682	H3	C1	C5	108.492
H4	C1	C5	112.195	C5	S12	C8	108.742
C5	S12	O13	107.354	C5	S12	O14	106.151
H6	C5	H7	109.363	H6	C5	S12	101.964
H7	C5	S12	104.916	C8	S12	O13	106.701
C8	S12	O14	106.510	H9	C8	H10	111.091
H9	C8	H11	112.945	H9	C8	S12	108.081
H10	C8	H11	111.078	H10	C8	S12	104.967
H11	C8	S12	108.278	O13	S12	O14	120.962

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

using model chemistry: HF/CEP-121G

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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Number	Element	Mulliken
1	C	-0.461
2	H	0.219
3	H	0.180
4	H	0.151
5	C	-0.414
6	H	0.237
7	H	0.199
8	C	-0.578
9	H	0.203
10	H	0.245
11	H	0.208
12	S	1.141
13	O	-0.668
14	O	-0.659

	x	y	z	Total
	4.691	3.489	-4.521	7.391
CHELPG
AIM
ESP

	x	y	z
x	9.529	0.116	0.350
y	0.116	8.560	0.307
z	0.350	0.307	8.647

<r²>	171.534
(<r²>)^1/2	13.097

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

using model chemistry: HF/CEP-121G

States and conformations

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