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	hartrees
Energy at 0K	-629.363563
Energy at 298.15K	-629.372140
HF Energy	-628.502155
Nuclear repulsion energy	293.056621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3030	4.67
2	A	3203	3006	25.01
3	A	3194	2998	2.89
4	A	3191	2995	17.85
5	A	3183	2987	0.01
6	A	3134	2941	16.61
7	A	3116	2925	0.69
8	A	3112	2921	17.53
9	A	1860	1746	263.79
10	A	1563	1467	2.62
11	A	1554	1458	3.60
12	A	1553	1457	9.63
13	A	1534	1440	15.16
14	A	1527	1433	18.86
15	A	1478	1388	5.87
16	A	1448	1359	24.79
17	A	1370	1286	22.55
18	A	1323	1242	0.01
19	A	1205	1131	151.27
20	A	1118	1049	5.39
21	A	1101	1034	0.21
22	A	1067	1001	1.94
23	A	1038	974	2.59
24	A	995	934	29.55
25	A	827	776	4.64
26	A	736	691	0.41
27	A	671	630	54.01
28	A	523	491	3.35
29	A	471	442	4.36
30	A	391	367	2.15
31	A	320	301	0.73
32	A	260	244	0.11
33	A	173	163	1.17
34	A	168	158	0.04
35	A	73	68	0.33
36	A	56	53	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.351	-0.813	0.000
C2	1.395	-0.074	0.000
S3	-0.236	-0.819	-0.000
H4	1.057	1.868	-0.885
H5	2.595	1.665	-0.001
H6	1.058	1.868	0.886
C7	1.529	1.432	0.000
H8	-1.228	1.212	0.886
H9	-1.229	1.211	-0.887
C10	-1.392	0.594	-0.000
H11	-3.011	-0.560	-0.885
H12	-3.531	0.885	0.000
H13	-3.010	-0.559	0.887
C14	-2.821	0.053	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2090	2.5873	3.1067	2.4904	3.1060	2.3915	4.2071	4.2078	3.9995	5.4412	6.1226	5.4406	5.2445
C2	1.2090		1.7926	2.1612	2.1133	2.1611	1.5127	3.0525	3.0534	2.8659	4.5201	5.0180	4.5195	4.2177
S3	2.5873	1.7926		3.1108	3.7664	3.1115	2.8613	2.4280	2.4280	1.8261	2.9246	3.7097	2.9246	2.7283
H4	3.1067	2.1612	3.1108		1.7859	1.7703	1.0938	2.9642	2.3785	2.8989	4.7375	4.7746	5.0568	4.3725
H5	2.4904	2.1133	3.7664	1.7859		1.7858	1.0906	3.9508	3.9518	4.1286	6.0961	6.1754	6.0954	5.6511
H6	3.1060	2.1611	3.1115	1.7703	1.7858		1.0938	2.3786	2.9675	2.9004	5.0585	4.7758	4.7372	4.3735
C7	2.3915	1.5127	2.8613	1.0938	1.0906	1.0938		2.9049	2.9063	3.0397	5.0369	5.0899	5.0361	4.5642
H8	4.2071	3.0525	2.4280	2.9642	3.9508	2.3786	2.9049		1.7730	1.0926	3.0745	2.4885	2.5120	2.1597
H9	4.2078	3.0534	2.4280	2.3785	3.9518	2.9675	2.9063	1.7730		1.0926	2.5121	2.4884	3.0745	2.1597
C10	3.9995	2.8659	1.8261	2.8989	4.1286	2.9004	3.0397	1.0926	1.0926		2.1760	2.1583	2.1760	1.5280
H11	5.4412	4.5201	2.9246	4.7375	6.0961	5.0585	5.0369	3.0745	2.5121	2.1760		1.7723	1.7723	1.0934
H12	6.1226	5.0180	3.7097	4.7746	6.1754	4.7758	5.0899	2.4885	2.4884	2.1583	1.7723		1.7723	1.0939
H13	5.4406	4.5195	2.9246	5.0568	6.0954	4.7372	5.0361	2.5120	3.0745	2.1760	1.7723	1.7723		1.0934
C14	5.2445	4.2177	2.7283	4.3725	5.6511	4.3735	4.5642	2.1597	2.1597	1.5280	1.0934	1.0939	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.755	O1	C2	C7	122.572
C2	S3	C10	104.733	C2	C7	H4	111.006
C2	C7	H5	107.429	C2	C7	H6	110.997
S3	C2	C7	119.673	S3	C10	H8	110.030
S3	C10	H9	110.032	S3	C10	C14	108.539
H4	C7	H5	109.681	H4	C7	H6	108.046
H5	C7	H6	109.677	H8	C10	H9	108.461
H8	C10	C14	109.887	H9	C10	C14	109.887
C10	C14	H11	111.130	C10	C14	H12	109.704
C10	C14	H13	111.130	H11	C14	H12	108.246
H11	C14	H13	108.288	H12	C14	H13	108.247

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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