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	hartrees
Energy at 0K	-667.691845
Energy at 298.15K	-667.701681
HF Energy	-667.691845
Nuclear repulsion energy	346.253520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3084	3.06
2	A	3125	3080	1.46
3	A	3090	3046	12.91
4	A	3073	3028	1.85
5	A	3059	3015	17.54
6	A	3019	2976	5.12
7	A	3017	2973	3.25
8	A	2996	2953	19.54
9	A	1479	1458	6.22
10	A	1472	1451	9.51
11	A	1435	1414	8.23
12	A	1430	1410	3.50
13	A	1425	1405	3.24
14	A	1389	1369	3.19
15	A	1305	1286	11.38
16	A	1275	1257	19.22
17	A	1246	1228	43.47
18	A	1224	1206	153.62
19	A	1074	1059	106.91
20	A	1053	1038	4.22
21	A	1025	1010	49.62
22	A	965	951	4.11
23	A	942	929	23.55
24	A	934	921	0.96
25	A	773	762	30.69
26	A	676	666	49.06
27	A	586	578	13.58
28	A	458	451	16.60
29	A	412	406	25.21
30	A	371	366	7.10
31	A	297	293	0.98
32	A	268	265	1.47
33	A	218	214	1.88
34	A	199	196	1.11
35	A	181	179	0.11
36	A	70	69	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.294	0.160	0.051
H2	2.274	-0.014	1.130
H3	3.245	-0.214	-0.343
H4	2.262	1.240	-0.130
C5	1.141	-0.562	-0.631
H6	1.190	-1.647	-0.493
H7	1.064	-0.352	-1.703
C8	-0.739	1.617	-0.313
H9	-0.688	1.749	-1.396
H10	-1.735	1.865	0.059
H11	0.022	2.199	0.208
S12	-0.511	-0.155	0.075
O13	-0.429	-0.285	1.556
O14	-1.524	-0.919	-0.702

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	S12	O13	O14
C1		1.0935	1.0957	1.0949	1.5214	2.1863	2.2019	3.3839	3.6753	4.3744	3.0567	2.8225	3.1428	4.0381
H2	1.0935		1.7757	1.7774	2.1647	2.5450	3.0988	3.7173	4.2733	4.5547	3.2892	2.9813	2.7496	4.3127
H3	1.0957	1.7757		1.7679	2.1519	2.5098	2.5736	4.3848	4.5205	5.4116	4.0643	3.7798	4.1364	4.8342
H4	1.0949	1.7774	1.7679		2.1803	3.1008	2.5385	3.0305	3.2507	4.0503	2.4606	3.1112	3.5229	4.3960
C5	1.5214	2.1647	2.1519	2.1803		1.0950	1.0944	2.8950	3.0449	3.8257	3.0953	1.8423	2.7066	2.6899
H6	2.1863	2.5450	2.5098	3.1008	1.0950		1.7761	3.7952	3.9844	4.6034	4.0804	2.3326	2.9450	2.8174
H7	2.2019	3.0988	2.5736	2.5385	1.0944	1.7761		3.0101	2.7537	3.9821	3.3542	2.3838	3.5852	2.8324
C8	3.3839	3.7173	4.3848	3.0305	2.8950	3.7952	3.0101		1.0917	1.0919	1.0911	1.8281	2.6845	2.6829
H9	3.6753	4.2733	4.5205	3.2507	3.0449	3.9844	2.7537	1.0917		1.7962	1.8108	2.4129	3.5942	2.8811
H10	4.3744	4.5547	5.4116	4.0503	3.8257	4.6034	3.9821	1.0919	1.7962		1.7947	2.3618	2.9270	2.8939
H11	3.0567	3.2892	4.0643	2.4606	3.0953	4.0804	3.3542	1.0911	1.8108	1.7947		2.4177	2.8624	3.5978
S12	2.8225	2.9813	3.7798	3.1112	1.8423	2.3326	2.3838	1.8281	2.4129	2.3618	2.4177		1.4886	1.4879
O13	3.1428	2.7496	4.1364	3.5229	2.7066	2.9450	3.5852	2.6845	3.5942	2.9270	2.8624	1.4886		2.5882
O14	4.0381	4.3127	4.8342	4.3960	2.6899	2.8174	2.8324	2.6829	2.8811	2.8939	3.5978	1.4879	2.5882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.335	C1	C5	H7	113.652
C1	C5	S12	113.748	H2	C1	H3	108.417
H2	C1	H4	108.616	H2	C1	C5	110.683
H3	C1	H4	107.619	H3	C1	C5	109.544
H4	C1	C5	111.853	C5	S12	C8	104.136
C5	S12	O13	108.226	C5	S12	O14	107.266
H6	C5	H7	108.431	H6	C5	S12	102.135
H7	C5	S12	105.690	C8	S12	O13	107.634
C8	S12	O14	107.566	H9	C8	H10	110.681
H9	C8	H11	112.111	H9	C8	S12	108.824
H10	C8	H11	110.594	H10	C8	S12	105.154
H11	C8	S12	109.216	O13	S12	O14	120.810

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

using model chemistry: B97D3/TZVP

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	-0.352
2	H	0.155
3	H	0.129
4	H	0.114
5	C	-0.259
6	H	0.157
7	H	0.137
8	C	-0.373
9	H	0.136
10	H	0.162
11	H	0.143
12	S	0.594
13	O	-0.377
14	O	-0.365

	x	y	z	Total
	3.276	2.813	-2.105	4.804
CHELPG
AIM
ESP

	x	y	z
x	10.314	-0.185	0.165
y	-0.185	9.217	0.087
z	0.165	0.087	8.850

<r²>	196.252
(<r²>)^1/2	14.009

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

using model chemistry: B97D3/TZVP

States and conformations

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