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	hartrees
Energy at 0K	-628.385396
Energy at 298.15K	-628.393750
Nuclear repulsion energy	295.616180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3056	1.39
2	A	3079	3029	7.18
3	A	3076	3027	7.24
4	A	3063	3014	0.88
5	A	3037	2988	2.77
6	A	2988	2940	17.05
7	A	2984	2936	4.84
8	A	2981	2934	5.31
9	A	1792	1764	264.68
10	A	1427	1404	4.61
11	A	1416	1394	12.74
12	A	1399	1376	0.26
13	A	1391	1369	16.35
14	A	1372	1350	21.24
15	A	1338	1317	7.95
16	A	1299	1278	41.77
17	A	1226	1206	15.52
18	A	1210	1190	0.09
19	A	1122	1104	154.64
20	A	1068	1051	12.54
21	A	994	978	0.01
22	A	978	962	4.45
23	A	969	954	3.03
24	A	920	905	16.59
25	A	759	747	6.67
26	A	708	697	0.73
27	A	642	631	54.51
28	A	504	496	0.88
29	A	429	422	3.02
30	A	367	361	1.63
31	A	302	297	1.31
32	A	252	248	0.13
33	A	171	168	0.46
34	A	162	159	0.79
35	A	101	100	0.29
36	A	51	51	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.354	-0.796	0.000
C2	1.393	-0.069	0.000
S3	-0.224	-0.806	-0.000
H4	0.958	1.843	-0.886
H5	2.522	1.720	-0.001
H6	0.958	1.843	0.886
C7	1.464	1.422	-0.000
H8	-1.200	1.206	0.892
H9	-1.200	1.206	-0.892
C10	-1.379	0.582	0.000
H11	-2.966	-0.594	-0.889
H12	-3.521	0.848	0.000
H13	-2.965	-0.594	0.890
C14	-2.783	0.030	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2058	2.5782	3.1148	2.5219	3.1146	2.3908	4.1760	4.1763	3.9796	5.3976	6.1012	5.3974	5.2034
C2	1.2058		1.7770	2.1515	2.1152	2.1515	1.4927	3.0239	3.0241	2.8472	4.4792	4.9987	4.4791	4.1770
S3	2.5782	1.7770		3.0332	3.7310	3.0335	2.7954	2.4081	2.4080	1.8058	2.8902	3.6889	2.8902	2.6923
H4	3.1148	2.1515	3.0332		1.8015	1.7715	1.1033	2.8677	2.2502	2.7996	4.6189	4.6729	4.9484	4.2505
H5	2.5219	2.1152	3.7310	1.8015		1.8015	1.0993	3.8618	3.8618	4.0637	6.0215	6.1056	6.0215	5.5676
H6	3.1146	2.1515	3.0335	1.7715	1.8015		1.1034	2.2505	2.8680	2.7999	4.9488	4.6733	4.6193	4.2509
C7	2.3908	1.4927	2.7954	1.1033	1.0993	1.1034		2.8175	2.8176	2.9645	4.9473	5.0177	4.9473	4.4691
H8	4.1760	3.0239	2.4081	2.8677	3.8618	2.2505	2.8175		1.7840	1.1035	3.0875	2.5121	2.5215	2.1644
H9	4.1763	3.0241	2.4080	2.2502	3.8618	2.8680	2.8176	1.7840		1.1035	2.5215	2.5120	3.0875	2.1644
C10	3.9796	2.8472	1.8058	2.7996	4.0637	2.7999	2.9645	1.1035	1.1035		2.1659	2.1584	2.1659	1.5084
H11	5.3976	4.4792	2.8902	4.6189	6.0215	4.9488	4.9473	3.0875	2.5215	2.1659		1.7835	1.7795	1.1021
H12	6.1012	4.9987	3.6889	4.6729	6.1056	4.6733	5.0177	2.5121	2.5120	2.1584	1.7835		1.7835	1.1018
H13	5.3974	4.4791	2.8902	4.9484	6.0215	4.6193	4.9473	2.5215	3.0875	2.1659	1.7795	1.7835		1.1021
C14	5.2034	4.1770	2.6923	4.2505	5.5676	4.2509	4.4691	2.1644	2.1644	1.5084	1.1021	1.1018	1.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.357	O1	C2	C7	124.399
C2	S3	C10	105.250	C2	C7	H4	111.061
C2	C7	H5	108.429	C2	C7	H6	111.055
S3	C2	C7	117.245	S3	C10	H8	109.343
S3	C10	H9	109.343	S3	C10	C14	108.318
H4	C7	H5	109.747	H4	C7	H6	106.796
H5	C7	H6	109.743	H8	C10	H9	107.870
H8	C10	C14	110.973	H9	C10	C14	110.973
C10	C14	H11	111.178	C10	C14	H12	110.599
C10	C14	H13	111.178	H11	C14	H12	108.038
H11	C14	H13	107.673	H12	C14	H13	108.038

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.254
2	C	0.328
3	S	-0.129
4	H	0.179
5	H	0.183
6	H	0.179
7	C	-0.580
8	H	0.163
9	H	0.163
10	C	-0.243
11	H	0.176
12	H	0.160
13	H	0.176
14	C	-0.502

	x	y	z	Total
	-2.632	3.266	-0.000	4.194
CHELPG
AIM
ESP

	x	y	z
x	13.516	0.117	0.000
y	0.117	9.438	-0.000
z	0.000	-0.000	7.094

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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