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	hartrees
Energy at 0K	-623.287075
Energy at 298.15K	-623.295574
Nuclear repulsion energy	289.878025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3105	0.23
2	A	3513	3102	0.84
3	A	3508	3097	0.23
4	A	3501	3092	0.00
5	A	3457	3052	2.68
6	A	3346	2954	2.16
7	A	3338	2948	1.24
8	A	3332	2942	1.06
9	A	1857	1640	95.83
10	A	1689	1491	2.73
11	A	1684	1487	8.89
12	A	1680	1483	3.13
13	A	1673	1477	0.40
14	A	1668	1472	11.97
15	A	1575	1390	0.71
16	A	1535	1356	4.82
17	A	1448	1279	29.09
18	A	1396	1232	0.02
19	A	1219	1077	112.06
20	A	1172	1035	1.90
21	A	1141	1008	0.91
22	A	1105	976	3.10
23	A	1087	960	4.56
24	A	1036	915	31.64
25	A	863	762	4.41
26	A	824	728	2.02
27	A	688	607	19.83
28	A	515	454	0.82
29	A	465	410	3.79
30	A	401	354	1.05
31	A	342	302	0.76
32	A	303	268	0.00
33	A	237	209	0.03
34	A	197	174	0.54
35	A	102	90	0.04
36	A	72	63	0.39

Atom	x (Å)	y (Å)	z (Å)
O1	-2.423	-0.785	0.000
C2	-1.395	-0.079	0.000
S3	0.238	-0.859	-0.000
H4	-0.981	1.899	0.891
H5	-2.523	1.776	-0.000
H6	-0.981	1.899	-0.891
C7	-1.467	1.478	-0.000
H8	1.206	1.201	-0.888
H9	1.206	1.201	0.888
C10	1.372	0.571	-0.000
H11	3.035	-0.545	0.890
H12	3.525	0.917	0.000
H13	3.035	-0.545	-0.890
C14	2.831	0.065	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2473	2.6629	3.1744	2.5626	3.1744	2.4568	4.2319	4.2318	4.0304	5.5353	6.1871	5.5353	5.3231
C2	1.2473		1.8103	2.2083	2.1711	2.2083	1.5588	3.0324	3.0323	2.8424	4.5422	5.0200	4.5422	4.2289
S3	2.6629	1.8103		3.1442	3.8173	3.1442	2.8933	2.4436	2.4435	1.8250	2.9511	3.7357	2.9511	2.7526
H4	3.1744	2.2083	3.1442		1.7857	1.7817	1.0986	2.9044	2.2955	2.8446	4.7007	4.6970	5.0268	4.3231
H5	2.5626	2.1711	3.8173	1.7857		1.7857	1.0977	3.8770	3.8769	4.0775	6.0887	6.1095	6.0888	5.6216
H6	3.1744	2.2083	3.1442	1.7817	1.7857		1.0986	2.2957	2.9044	2.8446	5.0268	4.6971	4.7008	4.3232
C7	2.4568	1.5588	2.8933	1.0986	1.0977	1.0986		2.8306	2.8305	2.9803	5.0150	5.0237	5.0151	4.5248
H8	4.2319	3.0324	2.4436	2.9044	3.8770	2.2957	2.8306		1.7768	1.1017	3.0913	2.4996	2.5285	2.1730
H9	4.2318	3.0323	2.4435	2.2955	3.8769	2.9044	2.8305	1.7768		1.1017	2.5284	2.4996	3.0913	2.1730
C10	4.0304	2.8424	1.8250	2.8446	4.0775	2.8446	2.9803	1.1017	1.1017		2.1916	2.1807	2.1916	1.5448
H11	5.5353	4.5422	2.9511	4.7007	6.0887	5.0268	5.0150	3.0913	2.5284	2.1916		1.7804	1.7803	1.0981
H12	6.1871	5.0200	3.7357	4.6970	6.1095	4.6971	5.0237	2.4996	2.4996	2.1807	1.7804		1.7804	1.0985
H13	5.5353	4.5422	2.9511	5.0268	6.0888	4.7008	5.0151	2.5285	3.0913	2.1916	1.7803	1.7804		1.0981
C14	5.3231	4.2289	2.7526	4.3231	5.6216	4.3232	4.5248	2.1730	2.1730	1.5448	1.0981	1.0985	1.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	120.004	O1	C2	C7	121.824
C2	S3	C10	102.868	C2	C7	H4	111.226
C2	C7	H5	108.377	C2	C7	H6	111.228
S3	C2	C7	118.172	S3	C10	H8	110.782
S3	C10	H9	110.781	S3	C10	C14	109.262
H4	C7	H5	108.793	H4	C7	H6	108.367
H5	C7	H6	108.793	H8	C10	H9	107.493
H8	C10	C14	109.243	H9	C10	C14	109.242
C10	C14	H11	110.911	C10	C14	H12	110.033
C10	C14	H13	110.911	H11	C14	H12	108.295
H11	C14	H13	108.309	H12	C14	H13	108.295

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

using model chemistry: B1B95/STO-3G

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	-0.195
2	C	0.052
3	S	0.161
4	H	0.087
5	H	0.095
6	H	0.087
7	C	-0.251
8	H	0.081
9	H	0.081
10	C	-0.216
11	H	0.083
12	H	0.082
13	H	0.083
14	C	-0.229

	x	y	z	Total
	1.909	2.009	0.000	2.771
CHELPG
AIM
ESP

	x	y	z
x	7.462	0.245	-0.000
y	0.245	4.567	0.000
z	-0.000	0.000	2.780

<r²>	251.049
(<r²>)^1/2	15.845

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

using model chemistry: B1B95/STO-3G

States and conformations

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