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	hartrees
Energy at 0K	-667.215489
Energy at 298.15K	-667.225331
HF Energy	-667.215489
Nuclear repulsion energy	346.690820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3074	2.17
2	A	3124	3072	0.94
3	A	3093	3042	7.91
4	A	3073	3022	9.51
5	A	3062	3012	7.07
6	A	3017	2967	1.05
7	A	3013	2963	6.34
8	A	2998	2949	15.66
9	A	1484	1459	8.22
10	A	1477	1453	9.80
11	A	1440	1416	9.54
12	A	1436	1412	4.71
13	A	1430	1407	3.85
14	A	1387	1364	3.00
15	A	1314	1292	19.69
16	A	1297	1276	125.80
17	A	1261	1241	43.75
18	A	1235	1215	10.92
19	A	1099	1081	126.26
20	A	1061	1043	1.75
21	A	1031	1014	11.09
22	A	971	955	2.22
23	A	943	928	27.44
24	A	937	922	8.73
25	A	776	763	44.85
26	A	694	683	39.10
27	A	611	601	14.03
28	A	470	462	14.59
29	A	415	408	20.11
30	A	377	370	7.33
31	A	294	289	0.89
32	A	268	264	1.24
33	A	212	209	1.92
34	A	196	193	0.92
35	A	183	180	0.14
36	A	85	83	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.293	0.159	0.051
H2	2.287	-0.056	1.131
H3	3.241	-0.209	-0.373
H4	2.268	1.252	-0.089
C5	1.115	-0.532	-0.639
H6	1.178	-1.629	-0.537
H7	1.060	-0.304	-1.716
C8	-0.754	1.593	-0.299
H9	-0.733	1.758	-1.386
H10	-1.752	1.842	0.091
H11	0.003	2.209	0.208
S12	-0.510	-0.157	0.076
O13	-0.410	-0.292	1.534
O14	-1.506	-0.918	-0.688

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.1005	1.1021	1.1022	1.5307	2.1884	2.2044	3.3862	3.7122	4.3815	3.0774	2.8211	3.1159	4.0175
H2	1.1005		1.7878	1.7883	2.1752	2.5469	3.1098	3.7431	4.3293	4.5819	3.3461	2.9907	2.7367	4.2934
H3	1.1021	1.7878		1.7786	2.1668	2.5104	2.5631	4.3838	4.5486	5.4181	4.0828	3.7784	4.1201	4.8100
H4	1.1022	1.7883	1.7786		2.1949	3.1133	2.5553	3.0488	3.3087	4.0672	2.4766	3.1194	3.4914	4.3946
C5	1.5307	2.1752	2.1668	2.1949		1.1030	1.1027	2.8513	3.0363	3.7939	3.0773	1.8149	2.6660	2.6497
H6	2.1884	2.5469	2.5104	3.1133	1.1030		1.7781	3.7646	3.9800	4.5854	4.0822	2.3218	2.9322	2.7800
H7	2.2044	3.1098	2.5631	2.5553	1.1027	1.7781		2.9832	2.7519	3.9725	3.3365	2.3873	3.5677	2.8320
C8	3.3862	3.7431	4.3838	3.0488	2.8513	3.7646	2.9832		1.0999	1.1000	1.0996	1.8065	2.6522	2.6502
H9	3.7122	4.3293	4.5486	3.3087	3.0363	3.9800	2.7519	1.0999		1.7970	1.8130	2.4192	3.5827	2.8712
H10	4.3815	4.5819	5.4181	4.0672	3.7939	4.5854	3.9725	1.1000	1.7970		1.7968	2.3535	2.9048	2.8787
H11	3.0774	3.3461	4.0828	2.4766	3.0773	4.0822	3.3365	1.0996	1.8130	1.7968		2.4244	2.8610	3.5857
S12	2.8211	2.9907	3.7784	3.1194	1.8149	2.3218	2.3873	1.8065	2.4192	2.3535	2.4244		1.4682	1.4677
O13	3.1159	2.7367	4.1201	3.4914	2.6660	2.9322	3.5677	2.6522	3.5827	2.9048	2.8610	1.4682		2.5556
O14	4.0175	4.2934	4.8100	4.3946	2.6497	2.7800	2.8320	2.6502	2.8712	2.8787	3.5857	1.4677	2.5556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.355	C1	C5	H7	112.658
C1	C5	S12	114.702	H2	C1	H3	108.520
H2	C1	H4	108.556	H2	C1	C5	110.455
H3	C1	H4	107.582	H3	C1	C5	109.700
H4	C1	C5	111.924	C5	S12	C8	103.877
C5	S12	O13	108.128	C5	S12	O14	107.173
H6	C5	H7	107.437	H6	C5	S12	102.700
H7	C5	S12	107.289	C8	S12	O13	107.728
C8	S12	O14	107.628	H9	C8	H10	109.544
H9	C8	H11	111.027	H9	C8	S12	110.310
H10	C8	H11	109.548	H10	C8	S12	105.549
H11	C8	S12	110.713	O13	S12	O14	121.029

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.503
2	H	0.208
3	H	0.181
4	H	0.169
5	C	-0.487
6	H	0.226
7	H	0.201
8	C	-0.670
9	H	0.209
10	H	0.235
11	H	0.210
12	S	0.999
13	O	-0.491
14	O	-0.487

	x	y	z	Total
	2.911	2.682	-2.060	4.461
CHELPG
AIM
ESP

	x	y	z
x	9.211	-0.197	0.073
y	-0.197	8.126	0.035
z	0.073	0.035	7.760

<r²>	195.372
(<r²>)^1/2	13.978

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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