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	hartrees
Energy at 0K	-662.457580
Energy at 298.15K	-662.467361
HF Energy	-661.856319
Nuclear repulsion energy	336.403138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3095	0.18
2	A	3239	3091	0.28
3	A	3207	3061	1.50
4	A	3183	3038	0.91
5	A	3168	3024	10.51
6	A	3136	2993	1.85
7	A	3125	2982	0.68
8	A	3096	2955	11.37
9	A	1608	1535	10.35
10	A	1595	1522	16.42
11	A	1551	1481	22.40
12	A	1545	1475	0.36
13	A	1537	1467	9.84
14	A	1502	1433	16.31
15	A	1416	1351	8.86
16	A	1343	1282	2.06
17	A	1325	1264	0.92
18	A	1185	1131	108.48
19	A	1125	1074	26.64
20	A	1092	1043	3.22
21	A	1030	983	49.68
22	A	995	950	7.92
23	A	989	944	0.05
24	A	965	921	47.61
25	A	827	790	16.44
26	A	658	628	74.19
27	A	577	550	23.72
28	A	456	435	15.08
29	A	391	373	10.60
30	A	330	315	28.99
31	A	272	259	2.64
32	A	249	237	2.10
33	A	225	214	3.09
34	A	195	186	1.69
35	A	160	153	0.27
36	A	93	89	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.282	0.090	0.056
H2	2.120	-0.319	1.057
H3	3.241	-0.260	-0.337
H4	2.314	1.182	0.126
C5	1.137	-0.375	-0.851
H6	1.173	-1.450	-1.049
H7	1.046	0.171	-1.792
C8	-0.812	1.681	-0.175
H9	-0.969	1.848	-1.241
H10	-1.707	1.926	0.397
H11	0.054	2.220	0.207
S12	-0.502	-0.155	0.066
O13	-0.234	-0.421	1.606
O14	-1.625	-0.980	-0.682

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0941	1.0937	1.0947	1.5326	2.1957	2.2241	3.4869	3.9165	4.4047	3.0855	2.7949	2.9993	4.1176
H2	1.0941		1.7896	1.7774	2.1468	2.5708	3.0836	3.7572	4.4178	4.4859	3.3817	2.8076	2.4192	4.1815
H3	1.0937	1.7896		1.7760	2.1683	2.4893	2.6684	4.4969	4.7942	5.4591	4.0742	3.7659	3.9843	4.9309
H4	1.0947	1.7774	1.7760		2.1829	3.0998	2.5113	3.1799	3.6177	4.0983	2.4875	3.1181	3.3546	4.5656
C5	1.5326	2.1468	2.1683	2.1829		1.0930	1.0920	2.9135	3.0877	3.8664	3.0049	1.8914	2.8141	2.8330
H6	2.1957	2.5708	2.4893	3.0998	1.0930		1.7878	3.8092	3.9375	4.6677	4.0371	2.3928	3.1760	2.8612
H7	2.2241	3.0836	2.6684	2.5113	1.0920	1.7878		2.8890	2.6787	3.9309	3.0290	2.4402	3.6786	3.1133
C8	3.4869	3.7572	4.4969	3.1799	2.9135	3.8092	2.8890		1.0900	1.0903	1.0899	1.8784	2.8152	2.8287
H9	3.9165	4.4178	4.7942	3.6177	3.0877	3.9375	2.6787	1.0900		1.7985	1.8115	2.4374	3.7137	2.9570
H10	4.4047	4.4859	5.4591	4.0983	3.8664	4.6677	3.9309	1.0903	1.7985		1.7964	2.4281	3.0232	3.1015
H11	3.0855	3.3817	4.0742	2.4875	3.0049	4.0371	3.0290	1.0899	1.8115	1.7964		2.4441	3.0028	3.7222
S12	2.7949	2.8076	3.7659	3.1181	1.8914	2.3928	2.4402	1.8784	2.4374	2.4281	2.4441		1.5851	1.5815
O13	2.9993	2.4192	3.9843	3.3546	2.8141	3.1760	3.6786	2.8152	3.7137	3.0232	3.0028	1.5851		2.7350
O14	4.1176	4.1815	4.9309	4.5656	2.8330	2.8612	3.1133	2.8287	2.9570	3.1015	3.7222	1.5815	2.7350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.419	C1	C5	H7	114.828
C1	C5	S12	108.973	H2	C1	H3	109.777
H2	C1	H4	108.594	H2	C1	C5	108.479
H3	C1	H4	108.497	H3	C1	C5	110.186
H4	C1	C5	111.284	C5	S12	C8	101.223
C5	S12	O13	107.760	C5	S12	O14	108.996
H6	C5	H7	109.818	H6	C5	S12	103.333
H7	C5	S12	106.670	C8	S12	O13	108.449
C8	S12	O14	109.389	H9	C8	H10	111.153
H9	C8	H11	112.409	H9	C8	S12	107.404
H10	C8	H11	110.968	H10	C8	S12	106.729
H11	C8	S12	107.891	O13	S12	O14	119.473

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.570	-0.218
2	H	0.242	0.099
3	H	0.217	0.087
4	H	0.192	0.073
5	C	-0.723	-0.169
6	H	0.267	0.109
7	H	0.238	0.091
8	C	-0.883	-0.559
9	H	0.240	0.184
10	H	0.267	0.207
11	H	0.242	0.175
12	S	1.492	1.020
13	O	-0.612	-0.544
14	O	-0.607	-0.556

	x	y	z	Total
	3.083	3.484	-2.413	5.241
CHELPG
AIM
ESP	3.109	3.542	-2.401	5.289

	x	y	z
x	8.774	-0.140	0.072
y	-0.140	7.772	0.037
z	0.072	0.037	7.378

<r²>	203.868
(<r²>)^1/2	14.278

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

using model chemistry: MP2/3-21G

States and conformations

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