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	hartrees
Energy at 0K	-630.567357
Energy at 298.15K
HF Energy	-630.567357
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3033	5.70
2	A	3173	3010	27.56
3	A	3166	3003	4.20
4	A	3165	3002	20.13
5	A	3151	2989	0.22
6	A	3101	2941	20.10
7	A	3087	2928	0.90
8	A	3083	2924	21.79
9	A	1844	1749	305.53
10	A	1533	1454	11.14
11	A	1532	1453	3.90
12	A	1517	1439	0.03
13	A	1514	1436	15.81
14	A	1499	1422	22.05
15	A	1451	1376	6.24
16	A	1425	1351	24.85
17	A	1335	1267	24.29
18	A	1300	1233	0.02
19	A	1175	1115	158.55
20	A	1098	1041	5.68
21	A	1070	1014	0.09
22	A	1046	992	3.05
23	A	1019	966	4.84
24	A	972	921	45.04
25	A	805	764	5.53
26	A	714	677	0.34
27	A	655	621	60.10
28	A	523	496	2.99
29	A	457	434	3.48
30	A	385	366	1.77
31	A	318	302	1.21
32	A	248	236	0.15
33	A	175	166	0.13
34	A	174	165	0.98
35	A	79	75	0.30
36	A	42i	40i	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.349	-0.830	-0.001
C2	1.406	-0.078	0.000
S3	-0.236	-0.804	0.000
H4	1.086	1.868	-0.885
H5	2.623	1.658	-0.001
H6	1.088	1.868	0.885
C7	1.556	1.427	0.000
H8	-1.250	1.216	0.887
H9	-1.250	1.215	-0.887
C10	-1.412	0.597	-0.000
H11	-3.023	-0.569	-0.887
H12	-3.555	0.870	-0.000
H13	-3.023	-0.569	0.887
C14	-2.836	0.044	-0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2066	2.5855	3.1074	2.5032	3.1075	2.3926	4.2344	4.2339	4.0230	5.4512	6.1441	5.4516	5.2586
C2	1.2066		1.7956	2.1611	2.1195	2.1611	1.5121	3.0847	3.0848	2.8978	4.5439	5.0508	4.5438	4.2440
S3	2.5855	1.7956		3.1096	3.7726	3.1105	2.8614	2.4277	2.4277	1.8293	2.9342	3.7170	2.9342	2.7349
H4	3.1074	2.1611	3.1096		1.7845	1.7700	1.0942	3.0038	2.4259	2.9389	4.7777	4.8292	5.0953	4.4151
H5	2.5032	2.1195	3.7726	1.7845		1.7845	1.0913	3.9977	3.9974	4.1715	6.1333	6.2277	6.1335	5.6921
H6	3.1075	2.1611	3.1105	1.7700	1.7845		1.0942	2.4275	3.0060	2.9407	5.0971	4.8311	4.7791	4.4168
C7	2.3926	1.5121	2.8614	1.0942	1.0913	1.0942		2.9505	2.9506	3.0816	5.0733	5.1413	5.0732	4.6045
H8	4.2344	3.0847	2.4277	3.0038	3.9977	2.4275	2.9505		1.7744	1.0933	3.0780	2.4939	2.5155	2.1620
H9	4.2339	3.0848	2.4277	2.4259	3.9974	3.0060	2.9506	1.7744		1.0933	2.5155	2.4939	3.0780	2.1620
C10	4.0230	2.8978	1.8293	2.9389	4.1715	2.9407	3.0816	1.0933	1.0933		2.1778	2.1603	2.1778	1.5278
H11	5.4512	4.5439	2.9342	4.7777	6.1333	5.0971	5.0733	3.0780	2.5155	2.1778		1.7714	1.7732	1.0941
H12	6.1441	5.0508	3.7170	4.8292	6.2277	4.8311	5.1413	2.4939	2.4939	2.1603	1.7714		1.7714	1.0944
H13	5.4516	4.5438	2.9342	5.0953	6.1335	4.7791	5.0732	2.5155	3.0780	2.1778	1.7732	1.7714		1.0941
C14	5.2586	4.2440	2.7349	4.4151	5.6921	4.4168	4.6045	2.1620	2.1620	1.5278	1.0941	1.0944	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.557	O1	C2	C7	122.906
C2	S3	C10	106.145	C2	C7	H4	111.015
C2	C7	H5	107.904	C2	C7	H6	111.008
S3	C2	C7	119.537	S3	C10	H8	109.753
S3	C10	H9	109.753	S3	C10	C14	108.774
H4	C7	H5	109.473	H4	C7	H6	107.957
H5	C7	H6	109.471	H8	C10	H9	108.483
H8	C10	C14	110.035	H9	C10	C14	110.035
C10	C14	H11	111.243	C10	C14	H12	109.841
C10	C14	H13	111.242	H11	C14	H12	108.071
H11	C14	H13	108.260	H12	C14	H13	108.071

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	O	-0.421
2	C	0.286
3	S	0.135
4	H	0.196
5	H	0.218
6	H	0.196
7	C	-0.581
8	H	0.196
9	H	0.196
10	C	-0.471
11	H	0.191
12	H	0.181
13	H	0.191
14	C	-0.512

	x	y	z	Total
	-2.590	3.538	0.001	4.385
CHELPG
AIM
ESP

	x	y	z
x	12.299	-0.158	-0.000
y	-0.158	8.677	0.000
z	-0.000	0.000	6.492

<r²>	250.696
(<r²>)^1/2	15.833

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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