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	hartrees
Energy at 0K	-667.882571
Energy at 298.15K	-667.892618
HF Energy	-667.882571
Nuclear repulsion energy	350.696435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3058	1.89
2	A	3155	3050	1.02
3	A	3126	3022	9.50
4	A	3107	3004	3.43
5	A	3096	2993	13.70
6	A	3060	2958	1.59
7	A	3058	2957	4.77
8	A	3042	2941	16.35
9	A	1506	1455	6.59
10	A	1499	1449	8.31
11	A	1463	1414	8.19
12	A	1457	1409	2.91
13	A	1453	1405	2.98
14	A	1419	1372	1.94
15	A	1339	1295	30.63
16	A	1329	1285	137.62
17	A	1297	1254	53.40
18	A	1265	1223	8.66
19	A	1137	1099	144.68
20	A	1075	1039	0.75
21	A	1060	1025	8.64
22	A	986	953	3.34
23	A	962	930	27.40
24	A	957	925	7.40
25	A	792	765	44.05
26	A	710	686	35.47
27	A	628	607	14.51
28	A	489	473	19.09
29	A	438	423	28.97
30	A	391	378	6.24
31	A	309	299	0.69
32	A	276	267	1.67
33	A	210	203	1.43
34	A	201	194	1.30
35	A	178	172	0.15
36	A	84	81	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.288	0.171	0.057
H2	2.282	-0.035	1.125
H3	3.226	-0.193	-0.361
H4	2.261	1.251	-0.087
C5	1.117	-0.524	-0.631
H6	1.178	-1.607	-0.525
H7	1.058	-0.299	-1.696
C8	-0.775	1.579	-0.296
H9	-0.753	1.736	-1.372
H10	-1.767	1.803	0.090
H11	-0.034	2.192	0.210
S12	-0.503	-0.155	0.071
O13	-0.417	-0.294	1.514
O14	-1.482	-0.921	-0.677

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0880	1.0900	1.0898	1.5251	2.1759	2.1921	3.3888	3.7063	4.3703	3.0815	2.8094	3.1067	3.9926
H2	1.0880		1.7676	1.7678	2.1631	2.5325	3.0863	3.7378	4.3113	4.5653	3.3410	2.9799	2.7388	4.2660
H3	1.0900	1.7676		1.7585	2.1512	2.4940	2.5480	4.3761	4.5363	5.3958	4.0795	3.7537	4.0980	4.7740
H4	1.0898	1.7678	1.7585		2.1808	3.0885	2.5377	3.0611	3.3130	4.0696	2.4983	3.1055	3.4818	4.3681
C5	1.5251	2.1631	2.1512	2.1808		1.0906	1.0899	2.8485	3.0256	3.7752	3.0673	1.8038	2.6469	2.6298
H6	2.1759	2.5325	2.4940	3.0885	1.0906		1.7600	3.7443	3.9529	4.5477	4.0554	2.3001	2.9027	2.7512
H7	2.1921	3.0863	2.5480	2.5377	1.0899	1.7600		2.9738	2.7431	3.9480	3.3209	2.3620	3.5321	2.8063
C8	3.3888	3.7378	4.3761	3.0611	2.8485	3.7443	2.9738		1.0875	1.0879	1.0869	1.7935	2.6292	2.6259
H9	3.7063	4.3113	4.5363	3.3130	3.0256	3.9529	2.7431	1.0875		1.7807	1.7971	2.3921	3.5443	2.8413
H10	4.3703	4.5653	5.3958	4.0696	3.7752	4.5477	3.9480	1.0879	1.7807		1.7800	2.3307	2.8714	2.8445
H11	3.0815	3.3410	4.0795	2.4983	3.0673	4.0554	3.3209	1.0869	1.7971	1.7800		2.3977	2.8332	3.5462
S12	2.8094	2.9799	3.7537	3.1055	1.8038	2.3001	2.3620	1.7935	2.3921	2.3307	2.3977		1.4516	1.4510
O13	3.1067	2.7388	4.0980	3.4818	2.6469	2.9027	3.5321	2.6292	3.5443	2.8714	2.8332	1.4516		2.5154
O14	3.9926	4.2660	4.7740	4.3681	2.6298	2.7512	2.8063	2.6259	2.8413	2.8445	3.5462	1.4510	2.5154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.497	C1	C5	H7	112.857
C1	C5	S12	114.855	H2	C1	H3	108.498
H2	C1	H4	108.534	H2	C1	C5	110.630
H3	C1	H4	107.553	H3	C1	C5	109.567
H4	C1	C5	111.949	C5	S12	C8	104.715
C5	S12	O13	108.310	C5	S12	O14	107.295
H6	C5	H7	107.637	H6	C5	S12	102.433
H7	C5	S12	106.812	C8	S12	O13	107.770
C8	S12	O14	107.595	H9	C8	H10	109.887
H9	C8	H11	111.482	H9	C8	S12	109.828
H10	C8	H11	109.859	H10	C8	S12	105.334
H11	C8	S12	110.272	O13	S12	O14	120.134

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

using model chemistry: B3LYPultrafine/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
1	C	-0.304
2	H	0.128
3	H	0.111
4	H	0.096
5	C	-0.222
6	H	0.126
7	H	0.117
8	C	-0.318
9	H	0.114
10	H	0.133
11	H	0.116
12	S	0.846
13	O	-0.473
14	O	-0.470

	x	y	z	Total
	3.051	2.828	-2.100	4.660
CHELPG
AIM
ESP

	x	y	z
x	10.010	-0.255	0.082
y	-0.255	8.970	0.058
z	0.082	0.058	8.404

<r²>	192.868
(<r²>)^1/2	13.888

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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