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	hartrees
Energy at 0K	-663.749881
Energy at 298.15K	-663.759506
HF Energy	-663.749881
Nuclear repulsion energy	337.268074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3117	0.04
2	A	3232	3113	0.93
3	A	3201	3084	0.62
4	A	3164	3048	0.27
5	A	3152	3036	9.85
6	A	3128	3013	2.56
7	A	3113	2999	0.80
8	A	3077	2964	12.04
9	A	1566	1509	13.53
10	A	1556	1498	22.51
11	A	1510	1455	30.04
12	A	1504	1449	0.03
13	A	1494	1439	14.78
14	A	1468	1414	28.07
15	A	1380	1329	14.17
16	A	1310	1262	1.40
17	A	1293	1246	2.05
18	A	1144	1102	70.50
19	A	1108	1067	22.66
20	A	1081	1041	3.26
21	A	1019	982	7.56
22	A	998	961	37.47
23	A	966	931	0.11
24	A	921	887	37.40
25	A	814	784	16.67
26	A	655	631	54.10
27	A	573	552	13.44
28	A	438	422	10.77
29	A	377	363	12.22
30	A	317	305	28.67
31	A	260	250	2.44
32	A	241	232	1.54
33	A	217	209	3.00
34	A	187	180	1.65
35	A	152	147	0.22
36	A	90	87	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	0.132	0.045
H2	2.242	-0.105	1.111
H3	3.222	-0.224	-0.368
H4	2.243	1.219	-0.078
C5	1.121	-0.549	-0.671
H6	1.185	-1.637	-0.585
H7	1.069	-0.304	-1.734
C8	-0.711	1.634	-0.292
H9	-0.691	1.796	-1.370
H10	-1.690	1.912	0.100
H11	0.061	2.215	0.209
S12	-0.504	-0.146	0.073
O13	-0.393	-0.312	1.590
O14	-1.567	-0.920	-0.708

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0924	1.0932	1.0940	1.5187	2.1711	2.1929	3.3592	3.6827	4.3462	3.0438	2.7928	3.1143	4.0534
H2	1.0924		1.7778	1.7795	2.1514	2.5179	3.0838	3.7038	4.2860	4.5338	3.3099	2.9363	2.6864	4.2989
H3	1.0932	1.7778		1.7677	2.1472	2.4883	2.5509	4.3507	4.5159	5.3768	4.0341	3.7530	4.1120	4.8510
H4	1.0940	1.7795	1.7677		2.1756	3.0872	2.5375	2.9908	3.2568	3.9975	2.4156	3.0710	3.4745	4.4141
C5	1.5187	2.1514	2.1472	2.1756		1.0935	1.0922	2.8750	3.0444	3.8149	3.0882	1.8324	2.7313	2.7138
H6	2.1711	2.5179	2.4883	3.0872	1.0935		1.7636	3.7923	3.9899	4.6188	4.0906	2.3476	2.9962	2.8466
H7	2.1929	3.0838	2.5509	2.5375	1.0922	1.7636		3.0009	2.7643	3.9863	3.3375	2.4015	3.6314	2.8953
C8	3.3592	3.7038	4.3507	2.9908	2.8750	3.7923	3.0009		1.0893	1.0906	1.0888	1.8287	2.7258	2.7254
H9	3.6827	4.2860	4.5159	3.2568	3.0444	3.9899	2.7643	1.0893		1.7808	1.7979	2.4261	3.6453	2.9294
H10	4.3462	4.5338	5.3768	3.9975	3.8149	4.6188	3.9863	1.0906	1.7808		1.7805	2.3753	2.9745	2.9477
H11	3.0438	3.3099	4.0341	2.4156	3.0882	4.0906	3.3375	1.0888	1.7979	1.7805		2.4314	2.9151	3.6496
S12	2.7928	2.9363	3.7530	3.0710	1.8324	2.3476	2.4015	1.8287	2.4261	2.3753	2.4314		1.5298	1.5291
O13	3.1143	2.6864	4.1120	3.4745	2.7313	2.9962	3.6314	2.7258	3.6453	2.9745	2.9151	1.5298		2.6507
O14	4.0534	4.2989	4.8510	4.4141	2.7138	2.8466	2.8953	2.7254	2.9294	2.9477	3.6496	1.5291	2.6507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.388	C1	C5	H7	113.245
C1	C5	S12	112.558	H2	C1	H3	108.858
H2	C1	H4	108.961	H2	C1	C5	109.882
H3	C1	H4	107.840	H3	C1	C5	109.505
H4	C1	C5	111.729	C5	S12	C8	103.489
C5	S12	O13	108.314	C5	S12	O14	107.327
H6	C5	H7	107.578	H6	C5	S12	103.822
H7	C5	S12	107.691	C8	S12	O13	108.178
C8	S12	O14	108.182	H9	C8	H10	109.555
H9	C8	H11	111.268	H9	C8	S12	109.881
H10	C8	H11	109.559	H10	C8	S12	106.135
H11	C8	S12	110.308	O13	S12	O14	120.118

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

using model chemistry: HSEh1PBE/3-21G

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	-0.658
2	H	0.273
3	H	0.247
4	H	0.223
5	C	-0.775
6	H	0.301
7	H	0.271
8	C	-0.968
9	H	0.273
10	H	0.300
11	H	0.274
12	S	1.408
13	O	-0.586
14	O	-0.582

	x	y	z	Total
	3.095	3.414	-2.463	5.225
CHELPG
AIM
ESP

	x	y	z
x	8.976	-0.148	0.123
y	-0.148	7.824	0.052
z	0.123	0.052	7.456

<r²>	201.660
(<r²>)^1/2	14.201

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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