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	hartrees
Energy at 0K	-630.564273
Energy at 298.15K	-630.572562
Nuclear repulsion energy	286.404651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3048	7.77
2	A	3160	3040	30.28
3	A	3134	3015	0.21
4	A	3132	3013	7.30
5	A	3127	3009	24.24
6	A	3089	2971	15.38
7	A	3059	2943	1.64
8	A	3053	2937	25.80
9	A	1725	1659	276.98
10	A	1548	1489	5.76
11	A	1538	1480	10.95
12	A	1527	1469	0.52
13	A	1520	1462	18.88
14	A	1505	1448	30.88
15	A	1467	1411	6.73
16	A	1436	1382	23.92
17	A	1326	1276	33.64
18	A	1300	1251	0.06
19	A	1156	1112	140.64
20	A	1098	1056	4.90
21	A	1068	1027	0.53
22	A	1061	1021	3.02
23	A	1012	973	9.05
24	A	963	926	63.52
25	A	819	788	6.88
26	A	641	617	1.34
27	A	604	581	81.44
28	A	506	486	2.28
29	A	434	418	4.71
30	A	359	346	1.18
31	A	296	285	1.45
32	A	249	239	0.07
33	A	150	144	1.09
34	A	139	134	0.25
35	A	78	75	0.34
36	A	55	53	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.437	-0.805	-0.000
C2	1.463	-0.057	-0.000
S3	-0.237	-0.846	0.000
H4	1.062	1.873	-0.884
H5	2.606	1.734	-0.001
H6	1.064	1.872	0.886
C7	1.551	1.450	0.000
H8	-1.288	1.220	0.890
H9	-1.288	1.218	-0.892
C10	-1.471	0.614	-0.000
H11	-3.074	-0.570	-0.886
H12	-3.617	0.869	-0.001
H13	-3.074	-0.567	0.888
C14	-2.891	0.047	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2280	2.6743	3.1367	2.5444	3.1359	2.4221	4.3316	4.3315	4.1573	5.5863	6.2806	5.5872	5.3952
C2	1.2280		1.8745	2.1594	2.1240	2.1593	1.5086	3.1603	3.1606	3.0097	4.6511	5.1635	4.6515	4.3551
S3	2.6743	1.8745		3.1397	3.8388	3.1405	2.9097	2.4820	2.4820	1.9109	2.9846	3.7895	2.9856	2.7996
H4	3.1367	2.1594	3.1397		1.7838	1.7697	1.0954	3.0156	2.4393	2.9634	4.8032	4.8660	5.1184	4.4428
H5	2.5444	2.1240	3.8388	1.7838		1.7838	1.0923	4.0271	4.0275	4.2280	6.1926	6.2825	6.1925	5.7496
H6	3.1359	2.1593	3.1405	1.7697	1.7838		1.0954	2.4406	3.0199	2.9658	5.1209	4.8688	4.8036	4.4448
C7	2.4221	1.5086	2.9097	1.0954	1.0923	1.0954		2.9839	2.9850	3.1357	5.1239	5.2006	5.1234	4.6582
H8	4.3316	3.1603	2.4820	3.0156	4.0271	2.4406	2.9839		1.7821	1.0928	3.0896	2.5185	2.5267	2.1766
H9	4.3315	3.1606	2.4820	2.4393	4.0275	3.0199	2.9850	1.7821		1.0928	2.5273	2.5178	3.0896	2.1766
C10	4.1573	3.0097	1.9109	2.9634	4.2280	2.9658	3.1357	1.0928	1.0928		2.1801	2.1609	2.1801	1.5287
H11	5.5863	4.6511	2.9846	4.8032	6.1926	5.1209	5.1239	3.0896	2.5273	2.1801		1.7735	1.7732	1.0946
H12	6.2806	5.1635	3.7895	4.8660	6.2825	4.8688	5.2006	2.5185	2.5178	2.1609	1.7735		1.7735	1.0965
H13	5.5872	4.6515	2.9856	5.1184	6.1925	4.8036	5.1234	2.5267	3.0896	2.1801	1.7732	1.7735		1.0946
C14	5.3952	4.3551	2.7996	4.4428	5.7496	4.4448	4.6582	2.1766	2.1766	1.5287	1.0946	1.0965	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.561	O1	C2	C7	124.196
C2	S3	C10	105.322	C2	C7	H4	111.054
C2	C7	H5	108.440	C2	C7	H6	111.043
S3	C2	C7	118.242	S3	C10	H8	108.351
S3	C10	H9	108.349	S3	C10	C14	108.457
H4	C7	H5	109.257	H4	C7	H6	107.765
H5	C7	H6	109.254	H8	C10	H9	109.253
H8	C10	C14	111.171	H9	C10	C14	111.171
C10	C14	H11	111.342	C10	C14	H12	109.702
C10	C14	H13	111.342	H11	C14	H12	108.076
H11	C14	H13	108.185	H12	C14	H13	108.077

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

using model chemistry: B3LYP/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	-0.381
2	C	0.125
3	S	0.249
4	H	0.174
5	H	0.188
6	H	0.174
7	C	-0.466
8	H	0.174
9	H	0.174
10	C	-0.481
11	H	0.163
12	H	0.149
13	H	0.163
14	C	-0.406

	x	y	z	Total
	-2.622	3.966	0.000	4.754
CHELPG
AIM
ESP

	x	y	z
x	13.183	-0.272	0.001
y	-0.272	8.767	-0.001
z	0.001	-0.001	6.168

<r²>	262.285
(<r²>)^1/2	16.195

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

using model chemistry: B3LYP/6-31G

States and conformations

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