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	hartrees
Energy at 0K	-630.683290
Energy at 298.15K
Nuclear repulsion energy	291.186187

Atom	x (Å)	y (Å)	z (Å)
O1	2.367	-0.826	0.000
C2	1.415	-0.074	0.000
S3	-0.232	-0.812	-0.000
H4	1.076	1.871	-0.883
H5	2.617	1.679	-0.001
H6	1.078	1.871	0.885
C7	1.553	1.435	0.000
H8	-1.256	1.215	0.887
H9	-1.257	1.214	-0.889
C10	-1.423	0.599	-0.001
H11	-3.039	-0.570	-0.885
H12	-3.567	0.871	0.000
H13	-3.039	-0.569	0.887
C14	-2.849	0.044	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2132	2.5995	3.1177	2.5171	3.1170	2.4024	4.2514	4.2520	4.0491	5.4843	6.1719	5.4839	5.2883
C2	1.2132		1.8051	2.1630	2.1254	2.1629	1.5149	3.0951	3.0958	2.9167	4.5683	5.0707	4.5678	4.2658
S3	2.5995	1.8051		3.1136	3.7847	3.1142	2.8700	2.4379	2.4379	1.8462	2.9531	3.7353	2.9531	2.7533
H4	3.1177	2.1630	3.1136		1.7858	1.7679	1.0948	3.0006	2.4238	2.9407	4.7853	4.8316	5.1013	4.4197
H5	2.5171	2.1254	3.7847	1.7858		1.7858	1.0914	3.9999	4.0010	4.1821	6.1508	6.2366	6.1502	5.7056
H6	3.1170	2.1629	3.1142	1.7679	1.7858		1.0948	2.4239	3.0043	2.9424	5.1031	4.8330	4.7850	4.4208
C7	2.4024	1.5149	2.8700	1.0948	1.0914	1.0948		2.9537	2.9552	3.0917	5.0886	5.1513	5.0877	4.6171
H8	4.2514	3.0951	2.4379	3.0006	3.9999	2.4239	2.9537		1.7759	1.0935	3.0837	2.4995	2.5220	2.1675
H9	4.2520	3.0958	2.4379	2.4238	4.0010	3.0043	2.9552	1.7759		1.0935	2.5220	2.4995	3.0837	2.1675
C10	4.0491	2.9167	1.8462	2.9407	4.1821	2.9424	3.0917	1.0935	1.0935		2.1818	2.1611	2.1818	1.5303
H11	5.4843	4.5683	2.9531	4.7853	6.1508	5.1031	5.0886	3.0837	2.5220	2.1818		1.7717	1.7728	1.0943
H12	6.1719	5.0707	3.7353	4.8316	6.2366	4.8330	5.1513	2.4995	2.4995	2.1611	1.7717		1.7717	1.0952
H13	5.4839	4.5678	2.9531	5.1013	6.1502	4.7850	5.0877	2.5220	3.0837	2.1818	1.7728	1.7717		1.0943
C14	5.2883	4.2658	2.7533	4.4197	5.7056	4.4208	4.6171	2.1675	2.1675	1.5303	1.0943	1.0952	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.566	O1	C2	C7	123.053
C2	S3	C10	106.028	C2	C7	H4	110.937
C2	C7	H5	108.176	C2	C7	H6	110.927
S3	C2	C7	119.382	S3	C10	H8	109.372
S3	C10	H9	109.371	S3	C10	C14	108.904
H4	C7	H5	109.550	H4	C7	H6	107.695
H5	C7	H6	109.546	H8	C10	H9	108.597
H8	C10	C14	110.290	H9	C10	C14	110.290
C10	C14	H11	111.383	C10	C14	H12	109.684
C10	C14	H13	111.382	H11	C14	H12	108.036
H11	C14	H13	108.197	H12	C14	H13	108.037

Number	Element	Mulliken	ESP
1	O	-0.367	-0.477
2	C	0.165	0.639
3	S	0.196	-0.281
4	H	0.169	0.156
5	H	0.188	0.165
6	H	0.169	0.156
7	C	-0.478	-0.544
8	H	0.178	0.058
9	H	0.178	0.058
10	C	-0.218	0.029
11	H	0.169	0.084
12	H	0.159	0.046
13	H	0.169	0.085
14	C	-0.676	-0.175

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)

using model chemistry: B3LYP/6-31+G**

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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	x	y	z	Total
	-2.907	3.634	-0.000	4.654
CHELPG
AIM
ESP	-2.901	3.602	0.000	4.625

<r²>	254.885
(<r²>)^1/2	15.965

All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)