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	hartrees
Energy at 0K	-63.592672
Energy at 298.15K	-63.601618
Nuclear repulsion energy	137.450868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3126	5.66
2	A	3225	3123	3.17
3	A	3189	3088	12.42
4	A	3151	3051	8.22
5	A	3125	3026	31.21
6	A	3100	3002	7.47
7	A	3082	2985	6.58
8	A	3047	2950	24.87
9	A	1515	1467	11.37
10	A	1497	1450	16.42
11	A	1466	1419	10.38
12	A	1459	1413	11.14
13	A	1441	1395	10.00
14	A	1431	1386	15.21
15	A	1339	1297	1.12
16	A	1287	1246	16.87
17	A	1246	1207	1.93
18	A	1085	1051	17.02
19	A	1073	1039	8.13
20	A	1002	971	22.61
21	A	988	957	8.20
22	A	973	942	26.45
23	A	835	808	39.28
24	A	790	765	24.13
25	A	735	712	29.55
26	A	623	603	16.09
27	A	522	506	2.00
28	A	368	356	5.09
29	A	298	289	25.53
30	A	278	269	29.23
31	A	237	229	2.69
32	A	223	216	1.47
33	A	182	176	2.54
34	A	162	157	1.57
35	A	123	119	0.55
36	A	60	58	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.270	0.201	-0.034
H2	2.250	0.164	1.067
H3	3.241	-0.199	-0.379
H4	2.205	1.254	-0.358
C5	1.142	-0.663	-0.627
H6	1.205	-1.724	-0.344
H7	0.999	-0.572	-1.714
C8	-1.039	1.552	-0.551
H9	-1.077	1.477	-1.646
H10	-2.028	1.755	-0.122
H11	-0.285	2.260	-0.185
S12	-0.587	-0.183	0.131
O13	-0.378	-0.014	1.786
O14	-1.703	-1.265	-0.496

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1011	1.1050	1.1033	1.5401	2.2219	2.2444	3.6115	3.9284	4.5715	3.2849	2.8874	3.2206	4.2605
H2	1.1011		1.7897	1.7938	2.1860	2.5778	3.1365	3.9187	4.4887	4.7161	3.5187	3.0065	2.7303	4.4841
H3	1.1050	1.7897		1.7842	2.1640	2.5441	2.6362	4.6273	4.8020	5.6254	4.3028	3.8615	4.2211	5.0592
H4	1.1033	1.7938	1.7842		2.2087	3.1413	2.5743	3.2635	3.5331	4.2693	2.6910	3.1778	3.5881	4.6517
C5	1.5401	2.1860	2.1640	2.2087		1.0995	1.1006	3.1097	3.2473	4.0191	3.2831	1.9478	2.9249	2.9112
H6	2.2219	2.5778	2.5441	3.1413	1.0995		1.8023	3.9761	4.1413	4.7545	4.2566	2.4104	3.1574	2.9482
H7	2.2444	3.1365	2.6362	2.5743	1.1006	1.8023		3.1645	2.9173	4.1364	3.4650	2.4639	3.8024	3.0442
C8	3.6115	3.9187	4.6273	3.2635	3.1097	3.9761	3.1645		1.0983	1.0971	1.0978	1.9185	2.8893	2.8946
H9	3.9284	4.4887	4.8020	3.5331	3.2473	4.1413	2.9173	1.0983		1.8178	1.8378	2.4812	3.8064	3.0388
H10	4.5715	4.7161	5.6254	4.2693	4.0191	4.7545	4.1364	1.0971	1.8178		1.8163	2.4287	3.0805	3.0601
H11	3.2849	3.5187	4.3028	2.6910	3.2831	4.2566	3.4650	1.0978	1.8378	1.8163		2.4823	3.0102	3.8126
S12	2.8874	3.0065	3.8615	3.1778	1.9478	2.4104	2.4639	1.9185	2.4812	2.4287	2.4823		1.6762	1.6763
O13	3.2206	2.7303	4.2211	3.5881	2.9249	3.1574	3.8024	2.8893	3.8064	3.0805	3.0102	1.6762		2.9201
O14	4.2605	4.4841	5.0592	4.6517	2.9112	2.9482	3.0442	2.8946	3.0388	3.0601	3.8126	1.6763	2.9201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.607	C1	C5	H7	115.400
C1	C5	S12	111.215	H2	C1	H3	108.435
H2	C1	H4	108.925	H2	C1	C5	110.616
H3	C1	H4	107.790	H3	C1	C5	108.673
H4	C1	C5	112.289	C5	S12	C8	107.080
C5	S12	O13	107.388	C5	S12	O14	106.652
H6	C5	H7	110.009	H6	C5	S12	100.862
H7	C5	S12	104.389	C8	S12	O13	106.786
C8	S12	O14	107.068	H9	C8	H10	111.791
H9	C8	H11	113.619	H9	C8	S12	107.532
H10	C8	H11	111.684	H10	C8	S12	103.939
H11	C8	S12	107.628	O13	S12	O14	121.155

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

using model chemistry: B3LYP/CEP-31G

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	-0.403
2	H	0.215
3	H	0.175
4	H	0.142
5	C	-0.341
6	H	0.231
7	H	0.194
8	C	-0.459
9	H	0.198
10	H	0.241
11	H	0.200
12	S	0.562
13	O	-0.482
14	O	-0.474

	x	y	z	Total
	4.191	3.680	-3.939	6.828
CHELPG
AIM
ESP

	x	y	z
x	10.482	-0.009	0.272
y	-0.009	9.132	0.195
z	0.272	0.195	8.857

<r²>	175.031
(<r²>)^1/2	13.230

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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