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	hartrees
Energy at 0K	-629.717067
Energy at 298.15K	-629.725530
HF Energy	-628.626867
Nuclear repulsion energy	294.753958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3050	3.97
2	A	3183	3028	15.52
3	A	3175	3021	1.83
4	A	3173	3020	12.63
5	A	3160	3007	0.05
6	A	3103	2953	14.32
7	A	3088	2938	0.94
8	A	3084	2934	16.90
9	A	1729	1645	242.16
10	A	1516	1443	3.03
11	A	1508	1435	10.74
12	A	1493	1421	0.65
13	A	1490	1418	13.23
14	A	1470	1399	20.77
15	A	1419	1350	4.01
16	A	1385	1318	22.27
17	A	1295	1233	17.39
18	A	1280	1217	0.00
19	A	1162	1105	160.26
20	A	1085	1032	5.05
21	A	1051	1000	0.11
22	A	1025	975	0.61
23	A	1010	961	2.17
24	A	954	908	37.90
25	A	798	759	3.35
26	A	724	689	0.54
27	A	653	622	62.94
28	A	516	491	1.41
29	A	452	430	3.16
30	A	377	358	1.55
31	A	311	296	1.02
32	A	253	240	0.09
33	A	166	158	0.94
34	A	161	153	0.02
35	A	84	80	0.47
36	A	46	44	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.353	-0.809	-0.001
C2	1.391	-0.072	0.000
S3	-0.233	-0.810	0.000
H4	1.011	1.847	-0.880
H5	2.551	1.689	-0.001
H6	1.013	1.847	0.881
C7	1.497	1.429	0.000
H8	-1.214	1.203	0.885
H9	-1.214	1.202	-0.885
C10	-1.383	0.593	-0.000
H11	-2.978	-0.575	-0.882
H12	-3.519	0.855	-0.000
H13	-2.978	-0.574	0.882
C14	-2.800	0.038	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2124	2.5861	3.1026	2.5062	3.1027	2.3963	4.1898	4.1893	3.9912	5.4091	6.1035	5.4094	5.2225
C2	1.2124		1.7830	2.1447	2.1093	2.1446	1.5048	3.0313	3.0314	2.8527	4.4854	4.9963	4.4853	4.1921
S3	2.5861	1.7830		3.0623	3.7409	3.0633	2.8289	2.4070	2.4071	1.8145	2.8933	3.6839	2.8933	2.7036
H4	3.1026	2.1447	3.0623		1.7798	1.7603	1.0881	2.9115	2.3162	2.8422	4.6669	4.7200	4.9880	4.3096
H5	2.5062	2.1093	3.7409	1.7798		1.7798	1.0859	3.8978	3.8976	4.0842	6.0395	6.1269	6.0397	5.6002
H6	3.1027	2.1446	3.0633	1.7603	1.7798		1.0881	2.3178	2.9139	2.8442	4.9899	4.7220	4.6682	4.3114
C7	2.3963	1.5048	2.8289	1.0881	1.0859	1.0881		2.8600	2.8602	2.9989	4.9818	5.0483	4.9817	4.5165
H8	4.1898	3.0313	2.4070	2.9115	3.8978	2.3178	2.8600		1.7697	1.0876	3.0647	2.4936	2.5044	2.1580
H9	4.1893	3.0314	2.4071	2.3162	3.8976	2.9139	2.8602	1.7697		1.0876	2.5044	2.4936	3.0647	2.1580
C10	3.9912	2.8527	1.8145	2.8422	4.0842	2.8442	2.9989	1.0876	1.0876		2.1645	2.1515	2.1645	1.5218
H11	5.4091	4.4854	2.8933	4.6669	6.0395	4.9899	4.9818	3.0647	2.5044	2.1645		1.7645	1.7632	1.0880
H12	6.1035	4.9963	3.6839	4.7200	6.1269	4.7220	5.0483	2.4936	2.4936	2.1515	1.7645		1.7645	1.0887
H13	5.4094	4.4853	2.8933	4.9880	6.0397	4.6682	4.9817	2.5044	3.0647	2.1645	1.7632	1.7645		1.0880
C14	5.2225	4.1921	2.7036	4.3096	5.6002	4.3114	4.5165	2.1580	2.1580	1.5218	1.0880	1.0887	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.130	O1	C2	C7	123.389
C2	S3	C10	104.919	C2	C7	H4	110.583
C2	C7	H5	107.916	C2	C7	H6	110.577
S3	C2	C7	118.481	S3	C10	H8	109.516
S3	C10	H9	109.517	S3	C10	C14	107.937
H4	C7	H5	109.900	H4	C7	H6	107.969
H5	C7	H6	109.898	H8	C10	H9	108.898
H8	C10	C14	110.479	H9	C10	C14	110.478
C10	C14	H11	110.979	C10	C14	H12	109.901
C10	C14	H13	110.979	H11	C14	H12	108.319
H11	C14	H13	108.256	H12	C14	H13	108.319

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

using model chemistry: MP2/Def2TZVPP

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

using model chemistry: MP2/Def2TZVPP

States and conformations

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