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	hartrees
Energy at 0K	-630.546037
Energy at 298.15K	-630.554172
Nuclear repulsion energy	287.951033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3059	9.06
2	A	3061	3037	30.36
3	A	3043	3020	18.13
4	A	3043	3020	12.71
5	A	3035	3011	1.51
6	A	2988	2965	20.86
7	A	2979	2956	1.55
8	A	2977	2955	26.41
9	A	1723	1710	264.89
10	A	1482	1470	2.04
11	A	1472	1460	6.72
12	A	1459	1447	1.06
13	A	1451	1440	10.86
14	A	1438	1427	17.27
15	A	1389	1379	1.24
16	A	1349	1339	12.71
17	A	1265	1255	33.84
18	A	1243	1234	0.02
19	A	1100	1092	137.95
20	A	1043	1035	5.68
21	A	1019	1011	0.07
22	A	994	987	1.99
23	A	957	949	4.70
24	A	908	901	65.09
25	A	775	769	4.79
26	A	642	637	0.52
27	A	597	592	65.91
28	A	490	486	1.60
29	A	416	413	3.64
30	A	353	351	1.02
31	A	286	284	1.43
32	A	250	248	0.07
33	A	146	145	0.86
34	A	128	127	0.16
35	A	90	89	0.27
36	A	55	54	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.398	-0.836	-0.000
C2	1.444	-0.073	-0.000
S3	-0.237	-0.817	0.000
H4	1.091	1.886	-0.888
H5	2.642	1.701	-0.000
H6	1.092	1.885	0.889
C7	1.573	1.448	0.000
H8	-1.279	1.224	0.892
H9	-1.280	1.223	-0.894
C10	-1.451	0.604	-0.001
H11	-3.073	-0.577	-0.890
H12	-3.609	0.871	-0.000
H13	-3.073	-0.575	0.892
C14	-2.884	0.041	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2210	2.6345	3.1468	2.5487	3.1463	2.4277	4.3078	4.3082	4.1097	5.5491	6.2450	5.5489	5.3543
C2	1.2210		1.8385	2.1792	2.1404	2.1791	1.5260	3.1456	3.1462	2.9739	4.6321	5.1412	4.6317	4.3301
S3	2.6345	1.8385		3.1394	3.8248	3.1398	2.8995	2.4597	2.4597	1.8700	2.9829	3.7718	2.9829	2.7834
H4	3.1468	2.1792	3.1394		1.7967	1.7770	1.1016	3.0367	2.4612	2.9819	4.8375	4.8895	5.1534	4.4709
H5	2.5487	2.1404	3.8248	1.7967		1.7967	1.0981	4.0493	4.0504	4.2377	6.2164	6.3061	6.2157	5.7699
H6	3.1463	2.1791	3.1398	1.7770	1.7967		1.1016	2.4610	3.0400	2.9832	5.1549	4.8906	4.8368	4.4717
C7	2.4277	1.5260	2.8995	1.1016	1.0981	1.1016		2.9970	2.9984	3.1403	5.1462	5.2148	5.1453	4.6742
H8	4.3078	3.1456	2.4597	3.0367	4.0493	2.4610	2.9970		1.7865	1.1004	3.1048	2.5202	2.5407	2.1842
H9	4.3082	3.1462	2.4597	2.4612	4.0504	3.0400	2.9984	1.7865		1.1004	2.5407	2.5201	3.1048	2.1842
C10	4.1097	2.9739	1.8700	2.9819	4.2377	2.9832	3.1403	1.1004	1.1004		2.1947	2.1744	2.1947	1.5393
H11	5.5491	4.6321	2.9829	4.8375	6.2164	5.1549	5.1462	3.1048	2.5407	2.1947		1.7823	1.7827	1.1006
H12	6.2450	5.1412	3.7718	4.8895	6.3061	4.8906	5.2148	2.5202	2.5201	2.1744	1.7823		1.7823	1.1020
H13	5.5489	4.6317	2.9829	5.1534	6.2157	4.8368	5.1453	2.5407	3.1048	2.1947	1.7827	1.7823		1.1006
C14	5.3543	4.3301	2.7834	4.4709	5.7699	4.4717	4.6742	2.1842	2.1842	1.5393	1.1006	1.1020	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.444	O1	C2	C7	123.815
C2	S3	C10	106.625	C2	C7	H4	111.031
C2	C7	H5	108.200	C2	C7	H6	111.024
S3	C2	C7	118.740	S3	C10	H8	109.038
S3	C10	H9	109.036	S3	C10	C14	109.070
H4	C7	H5	109.528	H4	C7	H6	107.520
H5	C7	H6	109.525	H8	C10	H9	108.528
H8	C10	C14	110.569	H9	C10	C14	110.569
C10	C14	H11	111.393	C10	C14	H12	109.707
C10	C14	H13	111.392	H11	C14	H12	108.030
H11	C14	H13	108.166	H12	C14	H13	108.031

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

using model chemistry: BLYP/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	-0.385
2	C	0.251
3	S	0.099
4	H	0.125
5	H	0.132
6	H	0.125
7	C	-0.337
8	H	0.125
9	H	0.125
10	C	-0.305
11	H	0.119
12	H	0.102
13	H	0.119
14	C	-0.293

	x	y	z	Total
	-2.395	3.369	-0.000	4.133
CHELPG
AIM
ESP

<r²>	259.662
(<r²>)^1/2	16.114

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

using model chemistry: BLYP/6-31G**

States and conformations

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