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	hartrees
Energy at 0K	-630.771324
Energy at 298.15K	-630.779668
HF Energy	-630.771324
Nuclear repulsion energy	291.298351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3035	7.30
2	A	3123	3015	27.52
3	A	3110	3002	4.28
4	A	3103	2995	22.25
5	A	3100	2993	0.66
6	A	3061	2955	17.06
7	A	3046	2941	1.15
8	A	3039	2934	24.15
9	A	1769	1708	360.37
10	A	1507	1455	3.48
11	A	1497	1445	10.92
12	A	1490	1438	0.90
13	A	1478	1427	16.40
14	A	1467	1416	21.12
15	A	1424	1375	4.96
16	A	1389	1341	20.32
17	A	1308	1263	27.95
18	A	1278	1234	0.03
19	A	1143	1104	152.03
20	A	1076	1039	4.40
21	A	1048	1012	0.10
22	A	1027	992	0.95
23	A	989	955	4.35
24	A	941	909	60.50
25	A	798	770	3.98
26	A	677	654	0.01
27	A	630	608	70.27
28	A	515	497	2.08
29	A	445	430	3.77
30	A	371	358	1.58
31	A	300	289	1.16
32	A	254	245	0.07
33	A	156	151	1.16
34	A	128	124	0.07
35	A	83	80	0.66
36	A	48	47	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-2.059	-0.958	-0.001
C2	-1.151	-0.118	-0.001
S3	0.198	-0.570	0.001
H4	-1.143	1.788	0.886
H5	-2.620	1.372	-0.001
H6	-1.140	1.791	-0.885
C7	-1.533	1.291	0.002
H8	1.113	1.175	-0.892
H9	1.112	1.172	0.891
C10	1.221	0.553	-0.002
H11	2.774	-0.666	0.889
H12	3.379	0.753	0.000
H13	2.777	-0.664	-0.888
C14	2.638	-0.048	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2373	2.2906	3.0282	2.3968	3.0307	2.3105	3.9251	3.9232	3.6123	4.9235	5.7008	4.9256	4.7847
C2	1.2373		1.4229	2.1023	2.0926	2.1042	1.4601	2.7553	2.7533	2.4657	4.0619	4.6127	4.0638	3.7897
S3	2.2906	1.4229		2.8534	3.4228	2.8550	2.5417	2.1631	2.1595	1.5197	2.7264	3.4447	2.7293	2.4950
H4	3.0282	2.1023	2.8534		1.7730	1.7713	1.0868	2.9367	2.3369	2.8111	4.6220	4.7222	4.9518	4.2953
H5	2.3968	2.0926	3.4228	1.7730		1.7747	1.0909	3.8432	3.8423	3.9280	5.8348	6.0309	5.8362	5.4468
H6	3.0307	2.1042	2.8550	1.7713	1.7747		1.0909	2.3357	2.9340	2.8084	4.9502	4.7202	4.6225	4.2941
C7	2.3105	1.4601	2.5417	1.0868	1.0909	1.0909		2.7946	2.7923	2.8510	4.8130	4.9406	4.8149	4.3803
H8	3.9251	2.7553	2.1631	2.9367	3.8432	2.3357	2.7946		1.7829	1.0903	3.0526	2.4712	2.4797	2.1487
H9	3.9232	2.7533	2.1595	2.3369	3.8423	2.9340	2.7923	1.7829		1.0925	2.4785	2.4718	3.0511	2.1479
C10	3.6123	2.4657	1.5197	2.8111	3.9280	2.8084	2.8510	1.0903	1.0925		2.1661	2.1664	2.1644	1.5390
H11	4.9235	4.0619	2.7264	4.6220	5.8348	4.9502	4.8130	3.0526	2.4785	2.1661		1.7799	1.7767	1.0908
H12	5.7008	4.6127	3.4447	4.7222	6.0309	4.7202	4.9406	2.4712	2.4718	2.1664	1.7799		1.7767	1.0909
H13	4.9256	4.0638	2.7293	4.9518	5.8362	4.6225	4.8149	2.4797	3.0511	2.1644	1.7767	1.7767		1.0893
C14	4.7847	3.7897	2.4950	4.2953	5.4468	4.2941	4.3803	2.1487	2.1479	1.5390	1.0908	1.0909	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.707	O1	C2	C7	117.630
C2	S3	C10	113.802	C2	C7	H4	110.402
C2	C7	H5	109.376	C2	C7	H6	110.307
S3	C2	C7	123.663	S3	C10	H8	110.867
S3	C10	H9	110.448	S3	C10	C14	109.313
H4	C7	H5	109.005	H4	C7	H6	108.859
H5	C7	H6	108.860	H8	C10	H9	109.527
H8	C10	C14	108.402	H9	C10	C14	108.217
C10	C14	H11	109.728	C10	C14	H12	109.749
C10	C14	H13	109.691	H11	C14	H12	109.330
H11	C14	H13	109.169	H12	C14	H13	109.157

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

using model chemistry: B3LYP/TZVP

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	-0.266
2	C	0.089
3	S	0.054
4	H	0.134
5	H	0.162
6	H	0.134
7	C	-0.331
8	H	0.144
9	H	0.144
10	C	-0.300
11	H	0.132
12	H	0.129
13	H	0.132
14	C	-0.358

	x	y	z	Total
	-2.725	3.526	0.000	4.456
CHELPG
AIM
ESP

	x	y	z
x	14.135	-0.172	0.000
y	-0.172	9.903	-0.000
z	0.000	-0.000	7.374

<r²>	254.758
(<r²>)^1/2	15.961

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

using model chemistry: B3LYP/TZVP

States and conformations

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