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	hartrees
Energy at 0K	-628.629250
Energy at 298.15K	-628.638038
HF Energy	-628.629250
Nuclear repulsion energy	294.834538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	2976	13.10
2	A	3263	2957	37.63
3	A	3250	2946	1.42
4	A	3234	2932	39.06
5	A	3232	2929	8.45
6	A	3205	2905	16.12
7	A	3186	2888	1.42
8	A	3170	2874	29.48
9	A	1945	1763	425.21
10	A	1620	1468	2.25
11	A	1612	1462	2.65
12	A	1611	1460	9.03
13	A	1599	1449	11.85
14	A	1583	1435	17.32
15	A	1540	1396	2.19
16	A	1518	1376	16.33
17	A	1423	1289	25.43
18	A	1381	1251	0.01
19	A	1255	1138	161.56
20	A	1158	1049	2.54
21	A	1136	1030	0.22
22	A	1122	1017	1.76
23	A	1052	954	4.91
24	A	1029	932	47.66
25	A	853	773	2.62
26	A	755	684	0.84
27	A	695	630	59.33
28	A	567	514	5.52
29	A	494	447	5.27
30	A	402	364	3.35
31	A	325	294	0.70
32	A	260	236	0.14
33	A	173	157	1.39
34	A	167	151	0.01
35	A	82	74	0.48
36	A	64	58	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	2.304	-0.848	-0.000
C2	1.400	-0.088	0.000
S3	-0.242	-0.780	0.000
H4	1.163	1.846	-0.876
H5	2.674	1.591	-0.001
H6	1.163	1.846	0.876
C7	1.612	1.400	-0.000
H8	-1.262	1.218	0.877
H9	-1.262	1.217	-0.877
C10	-1.419	0.608	-0.000
H11	-3.016	-0.561	-0.876
H12	-3.553	0.859	-0.000
H13	-3.016	-0.561	0.877
C14	-2.836	0.047	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1817	2.5470	3.0547	2.4667	3.0546	2.3525	4.2137	4.2136	3.9977	5.4001	6.1005	5.4001	5.2172
C2	1.1817		1.7810	2.1367	2.1076	2.1366	1.5031	3.0913	3.0915	2.9028	4.5269	5.0417	4.5268	4.2372
S3	2.5470	1.7810		3.1039	3.7574	3.1044	2.8611	2.4078	2.4078	1.8197	2.9180	3.6939	2.9180	2.7224
H4	3.0547	2.1367	3.1039		1.7650	1.7519	1.0807	3.0569	2.5048	2.9935	4.8228	4.8963	5.1312	4.4707
H5	2.4667	2.1076	3.7574	1.7650		1.7650	1.0790	4.0496	4.0495	4.2085	6.1462	6.2692	6.1463	5.7214
H6	3.0546	2.1366	3.1044	1.7519	1.7650		1.0807	2.5057	3.0581	2.9945	5.1322	4.8973	4.8235	4.4717
C7	2.3525	1.5031	2.8611	1.0807	1.0790	1.0807		3.0101	3.0102	3.1320	5.1024	5.1926	5.1024	4.6485
H8	4.2137	3.0913	2.4078	3.0569	4.0496	2.5057	3.0101		1.7535	1.0789	3.0520	2.4786	2.4982	2.1479
H9	4.2136	3.0915	2.4078	2.5048	4.0495	3.0581	3.0102	1.7535		1.0789	2.4982	2.4786	3.0520	2.1479
C10	3.9977	2.9028	1.8197	2.9935	4.2085	2.9945	3.1320	1.0789	1.0789		2.1655	2.1486	2.1655	1.5240
H11	5.4001	4.5269	2.9180	4.8228	6.1462	5.1322	5.1024	3.0520	2.4982	2.1655		1.7525	1.7530	1.0822
H12	6.1005	5.0417	3.6939	4.8963	6.2692	4.8973	5.1926	2.4786	2.4786	2.1486	1.7525		1.7525	1.0828
H13	5.4001	4.5268	2.9180	5.1312	6.1463	4.8235	5.1024	2.4982	3.0520	2.1655	1.7530	1.7525		1.0822
C14	5.2172	4.2372	2.7224	4.4707	5.7214	4.4717	4.6485	2.1479	2.1479	1.5240	1.0822	1.0828	1.0822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.117	O1	C2	C7	121.918
C2	S3	C10	107.447	C2	C7	H4	110.505
C2	C7	H5	108.298	C2	C7	H6	110.499
S3	C2	C7	120.965	S3	C10	H8	109.679
S3	C10	H9	109.679	S3	C10	C14	108.687
H4	C7	H5	109.620	H4	C7	H6	108.293
H5	C7	H6	109.618	H8	C10	H9	108.708
H8	C10	C14	110.039	H9	C10	C14	110.039
C10	C14	H11	111.251	C10	C14	H12	109.863
C10	C14	H13	111.251	H11	C14	H12	108.092
H11	C14	H13	108.178	H12	C14	H13	108.092

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

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.398
2	C	0.267
3	S	-0.010
4	H	0.071
5	H	0.118
6	H	0.072
7	C	-0.188
8	H	0.061
9	H	0.061
10	C	-0.078
11	H	0.072
12	H	0.064
13	H	0.072
14	C	-0.182

	x	y	z	Total
	-2.812	3.745	-0.000	4.683
CHELPG
AIM
ESP

	x	y	z
x	12.848	-0.272	0.000
y	-0.272	9.483	-0.000
z	0.000	-0.000	7.364

<r²>	249.810
(<r²>)^1/2	15.805

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

using model chemistry: HF/Def2TZVPP

States and conformations

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