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	hartrees
Energy at 0K	-667.676620
Energy at 298.15K	-667.686764
Nuclear repulsion energy	350.946249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3064	0.56
2	A	3212	3058	0.93
3	A	3184	3030	6.04
4	A	3165	3012	4.59
5	A	3155	3003	10.09
6	A	3102	2952	3.34
7	A	3099	2949	1.73
8	A	3082	2933	17.23
9	A	1511	1439	9.67
10	A	1506	1434	11.12
11	A	1468	1397	12.36
12	A	1463	1393	2.82
13	A	1458	1388	5.22
14	A	1423	1354	3.32
15	A	1359	1293	23.98
16	A	1336	1271	153.02
17	A	1308	1245	95.43
18	A	1268	1207	11.71
19	A	1143	1087	164.04
20	A	1093	1040	2.14
21	A	1070	1018	9.70
22	A	1003	954	3.48
23	A	976	929	27.30
24	A	969	922	9.20
25	A	806	767	54.50
26	A	738	702	20.82
27	A	658	626	10.73
28	A	491	468	21.94
29	A	441	419	32.44
30	A	398	379	8.08
31	A	312	297	1.08
32	A	281	267	1.65
33	A	224	214	2.08
34	A	206	196	1.15
35	A	198	188	0.04
36	A	87	83	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.276	0.171	0.045
H2	2.268	-0.010	1.121
H3	3.218	-0.204	-0.362
H4	2.250	1.250	-0.127
C5	1.115	-0.541	-0.627
H6	1.174	-1.626	-0.499
H7	1.042	-0.336	-1.698
C8	-0.774	1.572	-0.328
H9	-0.766	1.697	-1.411
H10	-1.761	1.812	0.069
H11	-0.019	2.190	0.156
S12	-0.499	-0.151	0.076
O13	-0.399	-0.255	1.535
O14	-1.492	-0.941	-0.659

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0913	1.0926	1.0928	1.5181	2.1768	2.1948	3.3766	3.7010	4.3573	3.0585	2.7935	3.0907	3.9903
H2	1.0913		1.7714	1.7733	2.1603	2.5365	3.0916	3.7224	4.3044	4.5453	3.3170	2.9614	2.7098	4.2627
H3	1.0926	1.7714		1.7623	2.1456	2.4935	2.5567	4.3693	4.5371	5.3887	4.0593	3.7428	4.0838	4.7758
H4	1.0928	1.7733	1.7623		2.1785	3.0932	2.5388	3.0481	3.3086	4.0554	2.4727	3.0927	3.4701	4.3686
C5	1.5181	2.1603	2.1456	2.1785		1.0938	1.0930	2.8504	3.0269	3.7807	3.0595	1.8034	2.6549	2.6377
H6	2.1768	2.5365	2.4935	3.0932	1.0938		1.7657	3.7482	3.9539	4.5554	4.0515	2.3027	2.9137	2.7566
H7	2.1948	3.0916	2.5567	2.5388	1.0930	1.7657		2.9696	2.7362	3.9491	3.3089	2.3574	3.5406	2.8046
C8	3.3766	3.7224	4.3693	3.0481	2.8504	3.7482	2.9696		1.0898	1.0905	1.0894	1.7915	2.6357	2.6342
H9	3.7010	4.3044	4.5371	3.3086	3.0269	3.9539	2.7362	1.0898		1.7866	1.8045	2.3868	3.5521	2.8370
H10	4.3573	4.5453	5.3887	4.0554	3.7807	4.5554	3.9491	1.0905	1.7866		1.7851	2.3338	2.8764	2.8596
H11	3.0585	3.3170	4.0593	2.4727	3.0595	4.0515	3.3089	1.0894	1.8045	1.7851		2.3919	2.8323	3.5548
S12	2.7935	2.9614	3.7428	3.0927	1.8034	2.3027	2.3574	1.7915	2.3868	2.3338	2.3919		1.4660	1.4656
O13	3.0907	2.7098	4.0838	3.4701	2.6549	2.9137	3.5406	2.6357	3.5521	2.8764	2.8323	1.4660		2.5452
O14	3.9903	4.2627	4.7758	4.3686	2.6377	2.7566	2.8046	2.6342	2.8370	2.8596	3.5548	1.4656	2.5452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.881	C1	C5	H7	113.399
C1	C5	S12	114.223	H2	C1	H3	108.405
H2	C1	H4	108.572	H2	C1	C5	110.704
H3	C1	H4	107.491	H3	C1	C5	109.462
H4	C1	C5	112.087	C5	S12	C8	104.913
C5	S12	O13	108.144	C5	S12	O14	107.131
H6	C5	H7	107.693	H6	C5	S12	102.495
H7	C5	S12	106.354	C8	S12	O13	107.601
C8	S12	O14	107.530	H9	C8	H10	110.052
H9	C8	H11	111.804	H9	C8	S12	109.447
H10	C8	H11	109.945	H10	C8	S12	105.556
H11	C8	S12	109.847	O13	S12	O14	120.494

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

using model chemistry: mPW1PW91/6-31+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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Number	Element	Mulliken
1	C	-0.557
2	H	0.216
3	H	0.187
4	H	0.170
5	C	-0.370
6	H	0.234
7	H	0.212
8	C	-0.545
9	H	0.212
10	H	0.236
11	H	0.211
12	S	0.874
13	O	-0.537
14	O	-0.543

	x	y	z	Total
	3.332	2.990	-2.307	5.036
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	192.116
(<r²>)^1/2	13.861

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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