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	hartrees
Energy at 0K	-667.882581
Energy at 298.15K	-667.892643
Nuclear repulsion energy	350.694536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3058	1.98
2	A	3156	3050	1.02
3	A	3127	3023	9.71
4	A	3108	3004	3.57
5	A	3096	2993	13.83
6	A	3061	2959	1.39
7	A	3059	2957	4.99
8	A	3043	2941	16.57
9	A	1506	1455	6.54
10	A	1500	1450	8.34
11	A	1462	1413	8.11
12	A	1458	1409	3.35
13	A	1453	1404	2.67
14	A	1419	1372	1.89
15	A	1340	1295	27.89
16	A	1329	1284	139.23
17	A	1296	1253	53.80
18	A	1265	1223	8.70
19	A	1137	1099	143.64
20	A	1075	1039	0.78
21	A	1059	1024	8.72
22	A	986	953	3.37
23	A	963	931	27.27
24	A	956	924	7.73
25	A	792	765	43.89
26	A	709	686	34.82
27	A	628	607	14.41
28	A	489	473	19.07
29	A	437	423	29.12
30	A	391	378	6.12
31	A	310	299	0.72
32	A	276	267	1.58
33	A	216	209	1.58
34	A	202	195	1.14
35	A	182	175	0.13
36	A	83	81	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.288	0.176	0.057
H2	2.277	-0.031	1.125
H3	3.232	-0.184	-0.354
H4	2.259	1.257	-0.085
C5	1.129	-0.521	-0.638
H6	1.185	-1.606	-0.538
H7	1.057	-0.287	-1.699
C8	-0.792	1.582	-0.306
H9	-0.785	1.720	-1.384
H10	-1.778	1.801	0.097
H11	-0.042	2.195	0.186
S12	-0.502	-0.156	0.073
O13	-0.410	-0.286	1.523
O14	-1.481	-0.938	-0.672

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0883	1.0903	1.0901	1.5209	2.1785	2.1948	3.4052	3.7294	4.3793	3.0855	2.8094	3.1052	3.9978
H2	1.0883		1.7670	1.7677	2.1604	2.5371	3.0880	3.7513	4.3296	4.5677	3.3493	2.9742	2.7286	4.2637
H3	1.0903	1.7670		1.7583	2.1486	2.4991	2.5599	4.3943	4.5634	5.4077	4.0822	3.7577	4.0982	4.7838
H4	1.0901	1.7677	1.7583		2.1781	3.0907	2.5368	3.0766	3.3426	4.0784	2.4998	3.1053	3.4774	4.3765
C5	1.5209	2.1604	2.1486	2.1781		1.0906	1.0897	2.8678	3.0409	3.7927	3.0704	1.8156	2.6630	2.6436
H6	2.1785	2.5371	2.4991	3.0907	1.0906		1.7625	3.7584	3.9578	4.5597	4.0590	2.3064	2.9208	2.7522
H7	2.1948	3.0880	2.5599	2.5368	1.0897	1.7625		2.9753	2.7426	3.9526	3.3046	2.3632	3.5403	2.8145
C8	3.4052	3.7513	4.3943	3.0766	2.8678	3.7584	2.9753		1.0869	1.0877	1.0864	1.8022	2.6419	2.6382
H9	3.7294	4.3296	4.5634	3.3426	3.0409	3.9578	2.7426	1.0869		1.7847	1.8006	2.3921	3.5518	2.8388
H10	4.3793	4.5677	5.4077	4.0784	3.7927	4.5597	3.9526	1.0877	1.7847		1.7832	2.3366	2.8741	2.8600
H11	3.0855	3.3493	4.0822	2.4998	3.0704	4.0590	3.3046	1.0864	1.8006	1.7832		2.3982	2.8426	3.5531
S12	2.8094	2.9742	3.7577	3.1053	1.8156	2.3064	2.3632	1.8022	2.3921	2.3366	2.3982		1.4589	1.4580
O13	3.1052	2.7286	4.0982	3.4774	2.6630	2.9208	3.5403	2.6419	3.5518	2.8741	2.8426	1.4589		2.5274
O14	3.9978	4.2637	4.7838	4.3765	2.6436	2.7522	2.8145	2.6382	2.8388	2.8600	3.5531	1.4580	2.5274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.012	C1	C5	H7	113.401
C1	C5	S12	114.421	H2	C1	H3	108.402
H2	C1	H4	108.481	H2	C1	C5	110.694
H3	C1	H4	107.493	H3	C1	C5	109.639
H4	C1	C5	112.012	C5	S12	C8	104.873
C5	S12	O13	108.337	C5	S12	O14	107.212
H6	C5	H7	107.869	H6	C5	S12	102.151
H7	C5	S12	106.152	C8	S12	O13	107.752
C8	S12	O14	107.569	H9	C8	H10	110.305
H9	C8	H11	111.883	H9	C8	S12	109.269
H10	C8	H11	110.208	H10	C8	S12	105.209
H11	C8	S12	109.748	O13	S12	O14	120.105

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.304	-0.123
2	H	0.128	0.058
3	H	0.111	0.064
4	H	0.096	0.043
5	C	-0.223	-0.119
6	H	0.126	0.099
7	H	0.117	0.071
8	C	-0.318	-0.531
9	H	0.114	0.178
10	H	0.133	0.207
11	H	0.116	0.170
12	S	0.846	0.899
13	O	-0.473	-0.494
14	O	-0.470	-0.522

	x	y	z	Total
	3.058	2.829	-2.093	4.662
CHELPG
AIM
ESP	3.092	2.898	-2.091	4.725

	x	y	z
x	10.023	-0.257	0.079
y	-0.257	8.978	0.050
z	0.079	0.050	8.420

<r²>	192.862
(<r²>)^1/2	13.887

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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