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	hartrees
Energy at 0K	-629.431725
Energy at 298.15K
HF Energy	-628.515337
Nuclear repulsion energy	293.436450

Atom	x (Å)	y (Å)	z (Å)
O1	2.358	-0.799	0.001
C2	1.396	-0.072	-0.001
S3	-0.233	-0.828	-0.000
H4	1.021	1.861	-0.881
H5	2.557	1.693	0.000
H6	1.021	1.860	0.881
C7	1.502	1.439	0.000
H8	-1.217	1.202	0.882
H9	-1.218	1.201	-0.884
C10	-1.383	0.588	-0.000
H11	-3.002	-0.555	-0.881
H12	-3.514	0.885	0.001
H13	-3.001	-0.554	0.883
C14	-2.812	0.053	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2058	2.5906	3.1051	2.5003	3.1039	2.3962	4.1908	4.1920	3.9899	5.4379	6.1086	5.4370	5.2399
C2	1.2058		1.7950	2.1569	2.1129	2.1568	1.5147	3.0383	3.0389	2.8563	4.5114	5.0021	4.5110	4.2098
S3	2.5906	1.7950		3.0942	3.7596	3.0937	2.8538	2.4224	2.4224	1.8242	2.9193	3.7015	2.9194	2.7259
H4	3.1051	2.1569	3.0942		1.7786	1.7618	1.0886	2.9240	2.3343	2.8591	4.6928	4.7212	5.0121	4.3285
H5	2.5003	2.1129	3.7596	1.7786		1.7785	1.0853	3.9066	3.9082	4.0920	6.0609	6.1239	6.0599	5.6137
H6	3.1039	2.1568	3.0937	1.7618	1.7785		1.0886	2.3326	2.9260	2.8590	5.0122	4.7208	4.6908	4.3277
C7	2.3962	1.5147	2.8538	1.0886	1.0853	1.0886		2.8682	2.8698	3.0077	5.0038	5.0458	5.0029	4.5308
H8	4.1908	3.0383	2.4224	2.9240	3.9066	2.3326	2.8682		1.7656	1.0878	3.0630	2.4801	2.5033	2.1540
H9	4.1920	3.0389	2.4224	2.3343	3.9082	2.9260	2.8698	1.7656		1.0878	2.5034	2.4800	3.0630	2.1540
C10	3.9899	2.8563	1.8242	2.8591	4.0920	2.8590	3.0077	1.0878	1.0878		2.1687	2.1513	2.1687	1.5256
H11	5.4379	4.5114	2.9193	4.6928	6.0609	5.0122	5.0038	3.0630	2.5034	2.1687		1.7645	1.7644	1.0880
H12	6.1086	5.0021	3.7015	4.7212	6.1239	4.7208	5.0458	2.4801	2.4800	2.1513	1.7645		1.7645	1.0884
H13	5.4370	4.5110	2.9194	5.0121	6.0599	4.6908	5.0029	2.5033	3.0630	2.1687	1.7644	1.7645		1.0880
C14	5.2399	4.2098	2.7259	4.3285	5.6137	4.3277	4.5308	2.1540	2.1540	1.5256	1.0880	1.0884	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.039	O1	C2	C7	123.067
C2	S3	C10	104.221	C2	C7	H4	110.828
C2	C7	H5	107.565	C2	C7	H6	110.824
S3	C2	C7	118.894	S3	C10	H8	109.994
S3	C10	H9	109.994	S3	C10	C14	108.600
H4	C7	H5	109.798	H4	C7	H6	108.033
H5	C7	H6	109.795	H8	C10	H9	108.486
H8	C10	C14	109.881	H9	C10	C14	109.881
C10	C14	H11	111.044	C10	C14	H12	109.628
C10	C14	H13	111.044	H11	C14	H12	108.337
H11	C14	H13	108.366	H12	C14	H13	108.338

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

using model chemistry: MP3/6-31+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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All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: MP3/6-31+G**

States and conformations

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