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	hartrees
Energy at 0K	-52.242645
Energy at 298.15K	-52.251462
Nuclear repulsion energy	124.719921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3007	22.80
2	A	3335	2995	88.83
3	A	3325	2986	0.40
4	A	3304	2967	16.11
5	A	3299	2962	62.81
6	A	3267	2934	34.29
7	A	3244	2913	7.46
8	A	3227	2898	48.79
9	A	1960	1760	463.32
10	A	1631	1465	1.20
11	A	1621	1456	2.29
12	A	1621	1456	7.79
13	A	1613	1448	12.23
14	A	1597	1434	15.35
15	A	1549	1391	1.85
16	A	1534	1377	12.72
17	A	1434	1288	41.26
18	A	1383	1242	0.00
19	A	1262	1133	170.00
20	A	1164	1046	4.07
21	A	1140	1023	0.51
22	A	1127	1012	1.57
23	A	1060	952	2.99
24	A	1042	936	41.92
25	A	847	761	3.02
26	A	767	689	2.24
27	A	700	629	58.86
28	A	559	502	8.69
29	A	490	440	6.51
30	A	399	358	3.28
31	A	325	292	0.45
32	A	266	239	0.14
33	A	184	165	0.01
34	A	175	157	1.76
35	A	88	79	0.15
36	A	78	70	0.55

Atom	x (Å)	y (Å)	z (Å)
O1	2.340	-0.984	0.000
C2	1.400	-0.240	0.000
S3	-0.244	-0.970	-0.000
H4	1.084	1.710	-0.882
H5	2.616	1.507	-0.001
H6	1.085	1.710	0.883
C7	1.554	1.279	-0.000
H8	-1.254	1.054	0.884
H9	-1.254	1.054	-0.884
C10	-1.413	0.442	-0.000
H11	-3.031	-0.730	-0.884
H12	-3.561	0.706	0.000
H13	-3.031	-0.730	0.884
C14	-2.848	-0.120	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.1986	2.5836	3.1009	2.5064	3.1005	2.3960	4.2250	4.2253	4.0147	5.4487	6.1382	5.4485	5.2590
C2	1.1986		1.7987	2.1641	2.1288	2.1639	1.5273	3.0822	3.0826	2.8948	4.5447	5.0506	4.5444	4.2494
S3	2.5836	1.7987		3.1189	3.7838	3.1195	2.8799	2.4291	2.4292	1.8335	2.9336	3.7169	2.9336	2.7394
H4	3.1009	2.1641	3.1189		1.7795	1.7654	1.0888	3.0028	2.4287	2.9366	4.7841	4.8338	5.0996	4.4254
H5	2.5064	2.1288	3.7838	1.7795		1.7795	1.0862	3.9957	3.9959	4.1679	6.1379	6.2291	6.1378	5.7007
H6	3.1005	2.1639	3.1195	1.7654	1.7795		1.0888	2.4293	3.0044	2.9377	5.1007	4.8348	4.7846	4.4263
C7	2.3960	1.5273	2.8799	1.0888	1.0862	1.0888		2.9525	2.9530	3.0833	5.0834	5.1473	5.0832	4.6186
H8	4.2250	3.0822	2.4291	3.0028	3.9957	2.4293	2.9525		1.7682	1.0871	3.0767	2.4950	2.5177	2.1674
H9	4.2253	3.0826	2.4292	2.4287	3.9959	3.0044	2.9530	1.7682		1.0871	2.5177	2.4950	3.0767	2.1674
C10	4.0147	2.8948	1.8335	2.9366	4.1679	2.9377	3.0833	1.0871	1.0871		2.1843	2.1641	2.1843	1.5402
H11	5.4487	4.5447	2.9336	4.7841	6.1379	5.1007	5.0834	3.0767	2.5177	2.1843		1.7679	1.7685	1.0901
H12	6.1382	5.0506	3.7169	4.8338	6.2291	4.8348	5.1473	2.4950	2.4950	2.1641	1.7679		1.7679	1.0910
H13	5.4485	4.5444	2.9336	5.0996	6.1378	4.7846	5.0832	2.5177	3.0767	2.1843	1.7685	1.7679		1.0901
C14	5.2590	4.2494	2.7394	4.4254	5.7007	4.4263	4.6186	2.1674	2.1674	1.5402	1.0901	1.0910	1.0901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.681	O1	C2	C7	122.577
C2	S3	C10	105.677	C2	C7	H4	110.507
C2	C7	H5	107.890	C2	C7	H6	110.494
S3	C2	C7	119.742	S3	C10	H8	109.902
S3	C10	H9	109.903	S3	C10	C14	108.265
H4	C7	H5	109.805	H4	C7	H6	108.341
H5	C7	H6	109.802	H8	C10	H9	108.831
H8	C10	C14	109.966	H9	C10	C14	109.966
C10	C14	H11	111.127	C10	C14	H12	109.482
C10	C14	H13	111.128	H11	C14	H12	108.301
H11	C14	H13	108.411	H12	C14	H13	108.302

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

using model chemistry: HF/CEP-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	-0.191
2	C	-0.030
3	S	-0.079
4	H	0.108
5	H	0.200
6	H	0.108
7	C	-0.186
8	H	0.126
9	H	0.126
10	C	-0.292
11	H	0.120
12	H	0.139
13	H	0.120
14	C	-0.268

	x	y	z	Total
	-2.880	3.873	0.000	4.827
CHELPG
AIM
ESP

	x	y	z
x	11.751	-0.389	0.000
y	-0.389	8.549	0.000
z	0.000	0.000	5.849

<r²>	198.658
(<r²>)^1/2	14.095

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

using model chemistry: HF/CEP-31G*

States and conformations

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