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	hartrees
Energy at 0K	-630.232598
Energy at 298.15K	-630.241050
HF Energy	-629.957874
Nuclear repulsion energy	292.017373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3040	6.08
2	A	3179	3018	26.35
3	A	3166	3005	5.30
4	A	3166	3005	19.95
5	A	3155	2995	0.60
6	A	3106	2948	19.17
7	A	3093	2936	0.86
8	A	3091	2934	21.09
9	A	1778	1687	254.93
10	A	1553	1474	2.61
11	A	1544	1466	8.65
12	A	1536	1458	2.29
13	A	1524	1446	13.60
14	A	1511	1435	20.48
15	A	1462	1388	3.50
16	A	1427	1355	18.79
17	A	1344	1276	28.14
18	A	1308	1241	0.01
19	A	1174	1114	151.15
20	A	1101	1045	5.99
21	A	1082	1027	0.16
22	A	1051	997	2.10
23	A	1016	964	3.29
24	A	967	918	49.30
25	A	815	774	4.72
26	A	708	672	0.25
27	A	647	614	62.69
28	A	514	488	2.75
29	A	450	427	3.29
30	A	378	359	1.42
31	A	309	293	0.99
32	A	261	248	0.10
33	A	162	154	1.06
34	A	149	141	0.10
35	A	86	81	0.27
36	A	57	54	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-2.057	-0.961	-0.001
C2	-1.150	-0.118	-0.001
S3	0.199	-0.570	0.001
H4	-1.146	1.790	0.886
H5	-2.623	1.369	-0.001
H6	-1.143	1.793	-0.885
C7	-1.534	1.292	0.002
H8	1.113	1.176	-0.892
H9	1.111	1.174	0.891
C10	1.220	0.555	-0.002
H11	2.771	-0.666	0.889
H12	3.377	0.753	0.000
H13	2.773	-0.664	-0.888
C14	2.635	-0.048	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2387	2.2901	3.0309	2.3977	3.0334	2.3126	3.9253	3.9234	3.6109	4.9180	5.6979	4.9201	4.7804
C2	1.2387		1.4229	2.1040	2.0932	2.1059	1.4611	2.7544	2.7524	2.4635	4.0570	4.6096	4.0589	3.7856
S3	2.2901	1.4229		2.8576	3.4245	2.8593	2.5442	2.1638	2.1603	1.5193	2.7219	3.4421	2.7247	2.4913
H4	3.0309	2.1040	2.8576		1.7736	1.7718	1.0872	2.9394	2.3400	2.8133	4.6229	4.7244	4.9529	4.2968
H5	2.3977	2.0932	3.4245	1.7736		1.7753	1.0915	3.8452	3.8443	3.9285	5.8329	6.0315	5.8342	5.4458
H6	3.0334	2.1059	2.8593	1.7718	1.7753		1.0912	2.3388	2.9366	2.8107	4.9512	4.7223	4.6234	4.2956
C7	2.3126	1.4611	2.5442	1.0872	1.0915	1.0912		2.7958	2.7936	2.8513	4.8115	4.9407	4.8135	4.3794
H8	3.9253	2.7544	2.1638	2.9394	3.8452	2.3388	2.7958		1.7831	1.0903	3.0520	2.4703	2.4786	2.1478
H9	3.9234	2.7524	2.1603	2.3400	3.8443	2.9366	2.7936	1.7831		1.0925	2.4774	2.4708	3.0505	2.1470
C10	3.6109	2.4635	1.5193	2.8133	3.9285	2.8107	2.8513	1.0903	1.0925		2.1653	2.1658	2.1637	1.5381
H11	4.9180	4.0570	2.7219	4.6229	5.8329	4.9512	4.8115	3.0520	2.4774	2.1653		1.7808	1.7776	1.0913
H12	5.6979	4.6096	3.4421	4.7244	6.0315	4.7223	4.9407	2.4703	2.4708	2.1658	1.7808		1.7776	1.0915
H13	4.9201	4.0589	2.7247	4.9529	5.8342	4.6234	4.8135	2.4786	3.0505	2.1637	1.7776	1.7776		1.0897
C14	4.7804	3.7856	2.4913	4.2968	5.4458	4.2956	4.3794	2.1478	2.1470	1.5381	1.0913	1.0915	1.0897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.558	O1	C2	C7	117.633
C2	S3	C10	113.665	C2	C7	H4	110.449
C2	C7	H5	109.319	C2	C7	H6	110.357
S3	C2	C7	123.808	S3	C10	H8	110.955
S3	C10	H9	110.537	S3	C10	C14	109.139
H4	C7	H5	108.990	H4	C7	H6	108.847
H5	C7	H6	108.845	H8	C10	H9	109.539
H8	C10	C14	108.393	H9	C10	C14	108.207
C10	C14	H11	109.708	C10	C14	H12	109.736
C10	C14	H13	109.671	H11	C14	H12	109.347
H11	C14	H13	109.189	H12	C14	H13	109.174

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

using model chemistry: B2PLYP/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	-0.460
2	C	0.313
3	S	0.145
4	H	0.187
5	H	0.206
6	H	0.187
7	C	-0.545
8	H	0.186
9	H	0.186
10	C	-0.453
11	H	0.179
12	H	0.168
13	H	0.179
14	C	-0.477

	x	y	z
x	12.474	-0.160	0.000
y	-0.160	8.650	0.000
z	0.000	0.000	6.410

<r²>	252.630
(<r²>)^1/2	15.894

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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