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	hartrees
Energy at 0K	-623.319611
Energy at 298.15K	-623.327789
Nuclear repulsion energy	287.858547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3111	0.03
2	A	3484	3109	1.84
3	A	3478	3104	0.74
4	A	3469	3096	0.21
5	A	3426	3057	3.82
6	A	3317	2960	2.98
7	A	3312	2956	1.78
8	A	3303	2948	0.63
9	A	1818	1622	92.64
10	A	1691	1509	2.23
11	A	1683	1502	4.16
12	A	1667	1488	6.61
13	A	1667	1487	1.44
14	A	1657	1479	12.97
15	A	1576	1406	0.38
16	A	1528	1364	3.17
17	A	1433	1279	32.16
18	A	1384	1235	0.03
19	A	1199	1070	106.81
20	A	1159	1035	4.13
21	A	1136	1014	0.78
22	A	1085	968	2.06
23	A	1081	965	3.84
24	A	1010	901	35.12
25	A	853	761	3.87
26	A	808	721	2.03
27	A	671	599	19.32
28	A	497	444	0.76
29	A	457	408	3.64
30	A	388	346	1.07
31	A	321	286	0.36
32	A	230	205	0.03
33	A	186	166	0.02
34	A	181	162	0.64
35	A	80	72	0.19
36	A	64	57	0.28

Atom	x (Å)	y (Å)	z (Å)
O1	2.438	-0.791	-0.000
C2	1.407	-0.080	-0.000
S3	-0.241	-0.866	0.000
H4	0.996	1.911	-0.893
H5	2.544	1.784	-0.001
H6	0.997	1.911	0.893
C7	1.484	1.489	-0.000
H8	-1.218	1.208	0.891
H9	-1.218	1.208	-0.891
C10	-1.384	0.577	0.000
H11	-3.058	-0.544	-0.892
H12	-3.549	0.922	0.000
H13	-3.058	-0.544	0.893
C14	-2.854	0.068	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2526	2.6806	3.1901	2.5776	3.1900	2.4720	4.2615	4.2613	4.0594	5.5735	6.2272	5.5737	5.3619
C2	1.2526		1.8257	2.2206	2.1839	2.2205	1.5714	3.0569	3.0568	2.8669	4.5766	5.0559	4.5766	4.2638
S3	2.6806	1.8257		3.1683	3.8443	3.1686	2.9191	2.4593	2.4593	1.8402	2.9721	3.7597	2.9721	2.7747
H4	3.1901	2.2206	3.1683		1.7910	1.7866	1.1014	2.9291	2.3232	2.8704	4.7393	4.7359	5.0644	4.3615
H5	2.5776	2.1839	3.8443	1.7910		1.7910	1.1004	3.9088	3.9087	4.1088	6.1315	6.1531	6.1315	5.6647
H6	3.1900	2.2205	3.1686	1.7866	1.7910		1.1014	2.3239	2.9303	2.8713	5.0653	4.7369	4.7398	4.3623
C7	2.4720	1.5714	2.9191	1.1014	1.1004	1.1014		2.8589	2.8590	3.0089	5.0553	5.0642	5.0553	4.5652
H8	4.2615	3.0569	2.4593	2.9291	3.9088	2.3239	2.8589		1.7824	1.1043	3.1041	2.5114	2.5403	2.1846
H9	4.2613	3.0568	2.4593	2.3232	3.9087	2.9303	2.8590	1.7824		1.1043	2.5403	2.5114	3.1041	2.1846
C10	4.0594	2.8669	1.8402	2.8704	4.1088	2.8713	3.0089	1.1043	1.1043		2.2037	2.1923	2.2037	1.5566
H11	5.5735	4.5766	2.9721	4.7393	6.1315	5.0653	5.0553	3.1041	2.5403	2.2037		1.7853	1.7853	1.1008
H12	6.2272	5.0559	3.7597	4.7359	6.1531	4.7369	5.0642	2.5114	2.5114	2.1923	1.7853		1.7853	1.1012
H13	5.5737	4.5766	2.9721	5.0644	6.1315	4.7398	5.0553	2.5403	3.1041	2.2037	1.7853	1.7853		1.1008
C14	5.3619	4.2638	2.7747	4.3615	5.6647	4.3623	4.5652	2.1846	2.1846	1.5566	1.1008	1.1012	1.1008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	119.950	O1	C2	C7	121.767
C2	S3	C10	102.893	C2	C7	H4	111.146
C2	C7	H5	108.364	C2	C7	H6	111.142
S3	C2	C7	118.283	S3	C10	H8	110.783
S3	C10	H9	110.783	S3	C10	C14	109.258
H4	C7	H5	108.871	H4	C7	H6	108.397
H5	C7	H6	108.870	H8	C10	H9	107.605
H8	C10	C14	109.187	H9	C10	C14	109.187
C10	C14	H11	110.879	C10	C14	H12	109.963
C10	C14	H13	110.879	H11	C14	H12	108.336
H11	C14	H13	108.366	H12	C14	H13	108.336

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

using model chemistry: B3LYP/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	-0.194
2	C	0.050
3	S	0.169
4	H	0.083
5	H	0.091
6	H	0.083
7	C	-0.240
8	H	0.076
9	H	0.076
10	C	-0.211
11	H	0.079
12	H	0.079
13	H	0.079
14	C	-0.220

	x	y	z	Total
	-1.894	1.919	0.000	2.696
CHELPG
AIM
ESP

	x	y	z
x	7.668	-0.243	-0.001
y	-0.243	4.672	0.000
z	-0.001	0.000	2.817

<r²>	254.523
(<r²>)^1/2	15.954

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

using model chemistry: B3LYP/STO-3G

States and conformations

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