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	hartrees
Energy at 0K	-630.645374
Energy at 298.15K	-630.653772
Nuclear repulsion energy	293.419496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3032	6.37
2	A	3129	3009	21.64
3	A	3120	3000	4.79
4	A	3115	2995	17.54
5	A	3105	2985	0.05
6	A	3061	2943	16.68
7	A	3049	2932	1.45
8	A	3043	2926	21.94
9	A	1783	1714	327.72
10	A	1496	1438	3.47
11	A	1487	1430	10.26
12	A	1477	1420	1.20
13	A	1466	1410	13.17
14	A	1453	1397	20.04
15	A	1408	1354	4.26
16	A	1373	1320	23.42
17	A	1291	1241	18.96
18	A	1269	1221	0.02
19	A	1148	1104	162.15
20	A	1075	1033	4.73
21	A	1042	1002	0.02
22	A	1017	978	1.74
23	A	996	958	3.55
24	A	945	908	46.56
25	A	790	759	4.55
26	A	699	672	0.25
27	A	643	618	64.24
28	A	517	497	1.56
29	A	445	428	3.11
30	A	373	358	1.85
31	A	299	287	1.02
32	A	248	238	0.09
33	A	155	149	1.00
34	A	135	130	0.05
35	A	93	89	0.42
36	A	58	55	0.08

Atom	x (Å)	y (Å)	z (Å)
O1	2.348	-0.825	0.000
C2	1.408	-0.076	0.000
S3	-0.233	-0.799	-0.000
H4	1.062	1.856	-0.880
H5	2.600	1.672	-0.001
H6	1.063	1.855	0.881
C7	1.540	1.423	0.000
H8	-1.243	1.210	0.884
H9	-1.244	1.209	-0.886
C10	-1.411	0.596	-0.001
H11	-3.010	-0.576	-0.882
H12	-3.548	0.856	0.000
H13	-3.009	-0.575	0.884
C14	-2.826	0.038	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2027	2.5808	3.1012	2.5099	3.1006	2.3890	4.2210	4.2218	4.0192	5.4360	6.1316	5.4354	5.2454
C2	1.2027		1.7925	2.1505	2.1155	2.1504	1.5046	3.0753	3.0763	2.8979	4.5325	5.0429	4.5319	4.2348
S3	2.5808	1.7925		3.0817	3.7586	3.0824	2.8427	2.4161	2.4161	1.8262	2.9225	3.7060	2.9226	2.7249
H4	3.1012	2.1505	3.0817		1.7810	1.7609	1.0912	2.9730	2.3945	2.9117	4.7430	4.7988	5.0589	4.3809
H5	2.5099	2.1155	3.7586	1.7810		1.7810	1.0881	3.9698	3.9711	4.1530	6.1074	6.2021	6.1065	5.6661
H6	3.1006	2.1504	3.0824	1.7609	1.7810		1.0913	2.3944	2.9770	2.9133	5.0608	4.8001	4.7424	4.3819
C7	2.3890	1.5046	2.8427	1.0912	1.0881	1.0913		2.9278	2.9296	3.0656	5.0480	5.1204	5.0470	4.5806
H8	4.2210	3.0753	2.4161	2.9730	3.9698	2.3944	2.9278		1.7702	1.0900	3.0712	2.4946	2.5113	2.1587
H9	4.2218	3.0763	2.4161	2.3945	3.9711	2.9770	2.9296	1.7702		1.0900	2.5114	2.4946	3.0712	2.1587
C10	4.0192	2.8979	1.8262	2.9117	4.1530	2.9133	3.0656	1.0900	1.0900		2.1693	2.1528	2.1693	1.5203
H11	5.4360	4.5325	2.9225	4.7430	6.1074	5.0608	5.0480	3.0712	2.5114	2.1693		1.7663	1.7656	1.0908
H12	6.1316	5.0429	3.7060	4.7988	6.2021	4.8001	5.1204	2.4946	2.4946	2.1528	1.7663		1.7663	1.0916
H13	5.4354	4.5319	2.9226	5.0589	6.1065	4.7424	5.0470	2.5113	3.0712	2.1693	1.7656	1.7663		1.0908
C14	5.2454	4.2348	2.7249	4.3809	5.6661	4.3819	4.5806	2.1587	2.1587	1.5203	1.0908	1.0916	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.650	O1	C2	C7	123.489
C2	S3	C10	106.410	C2	C7	H4	110.873
C2	C7	H5	108.289	C2	C7	H6	110.862
S3	C2	C7	118.862	S3	C10	H8	109.277
S3	C10	H9	109.278	S3	C10	C14	108.682
H4	C7	H5	109.618	H4	C7	H6	107.577
H5	C7	H6	109.613	H8	C10	H9	108.585
H8	C10	C14	110.498	H9	C10	C14	110.499
C10	C14	H11	111.300	C10	C14	H12	109.937
C10	C14	H13	111.300	H11	C14	H12	108.060
H11	C14	H13	108.061	H12	C14	H13	108.062

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.260
2	C	0.182
3	S	-0.048
4	H	0.106
5	H	0.121
6	H	0.106
7	C	-0.277
8	H	0.109
9	H	0.109
10	C	-0.174
11	H	0.105
12	H	0.099
13	H	0.105
14	C	-0.282

	x	y	z	Total
	-2.689	3.380	-0.000	4.319
CHELPG
AIM
ESP

<r²>	250.609
(<r²>)^1/2	15.831

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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