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	hartrees
Energy at 0K	-630.479931
Energy at 298.15K	-630.488419
Nuclear repulsion energy	288.894553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3048	5.47
2	A	3183	3035	25.99
3	A	3162	3016	4.16
4	A	3158	3012	0.41
5	A	3158	3011	19.17
6	A	3104	2960	14.49
7	A	3078	2935	1.56
8	A	3073	2930	22.78
9	A	1747	1666	281.37
10	A	1545	1473	7.08
11	A	1536	1465	23.19
12	A	1534	1463	11.52
13	A	1526	1455	8.20
14	A	1509	1439	23.10
15	A	1464	1396	10.59
16	A	1437	1371	30.27
17	A	1318	1257	26.19
18	A	1290	1230	0.10
19	A	1171	1117	142.82
20	A	1107	1055	2.04
21	A	1069	1020	0.35
22	A	1061	1012	3.69
23	A	1027	980	12.42
24	A	985	939	58.46
25	A	812	774	7.77
26	A	668	637	0.24
27	A	622	593	79.47
28	A	518	494	2.08
29	A	442	422	4.48
30	A	374	357	1.06
31	A	305	291	1.44
32	A	263	251	0.15
33	A	251	239	0.04
34	A	160	152	0.90
35	A	79	75	0.31
36	A	14	14	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.422	-0.792	-0.000
C2	1.443	-0.055	0.000
S3	-0.234	-0.844	-0.000
H4	1.022	1.860	-0.883
H5	2.564	1.738	-0.000
H6	1.023	1.859	0.884
C7	1.515	1.443	0.000
H8	-1.261	1.212	0.888
H9	-1.262	1.210	-0.891
C10	-1.443	0.605	-0.001
H11	-3.041	-0.570	-0.884
H12	-3.581	0.866	0.000
H13	-3.040	-0.568	0.886
C14	-2.857	0.045	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2252	2.6556	3.1255	2.5345	3.1253	2.4121	4.2852	4.2858	4.1094	5.5384	6.2271	5.5380	5.3450
C2	1.2252		1.8524	2.1500	2.1155	2.1501	1.5002	3.1148	3.1157	2.9603	4.5991	5.1071	4.5985	4.3012
S3	2.6556	1.8524		3.1085	3.8073	3.1089	2.8787	2.4634	2.4634	1.8871	2.9563	3.7586	2.9563	2.7704
H4	3.1255	2.1500	3.1085		1.7812	1.7664	1.0936	2.9607	2.3741	2.9032	4.7340	4.7905	5.0520	4.3726
H5	2.5345	2.1155	3.8073	1.7812		1.7812	1.0902	3.9620	3.9637	4.1647	6.1263	6.2065	6.1252	5.6799
H6	3.1253	2.1501	3.1089	1.7664	1.7812		1.0936	2.3734	2.9646	2.9045	5.0536	4.7914	4.7329	4.3732
C7	2.4121	1.5002	2.8787	1.0936	1.0902	1.0936		2.9233	2.9253	3.0745	5.0588	5.1280	5.0576	4.5902
H8	4.2852	3.1148	2.4634	2.9607	3.9620	2.3734	2.9233		1.7790	1.0916	3.0793	2.5080	2.5168	2.1673
H9	4.2858	3.1157	2.4634	2.3741	3.9637	2.9646	2.9253	1.7790		1.0916	2.5168	2.5079	3.0793	2.1673
C10	4.1094	2.9603	1.8871	2.9032	4.1647	2.9045	3.0745	1.0916	1.0916		2.1709	2.1535	2.1709	1.5209
H11	5.5384	4.5991	2.9563	4.7340	6.1263	5.0536	5.0588	3.0793	2.5168	2.1709		1.7701	1.7695	1.0925
H12	6.2271	5.1071	3.7586	4.7905	6.2065	4.7914	5.1280	2.5080	2.5079	2.1535	1.7701		1.7701	1.0940
H13	5.5380	4.5985	2.9563	5.0520	6.1252	4.7329	5.0576	2.5168	3.0793	2.1709	1.7695	1.7701		1.0925
C14	5.3450	4.3012	2.7704	4.3726	5.6799	4.3732	4.5902	2.1673	2.1673	1.5209	1.0925	1.0940	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.841	O1	C2	C7	124.210
C2	S3	C10	104.672	C2	C7	H4	111.008
C2	C7	H5	108.469	C2	C7	H6	111.010
S3	C2	C7	117.949	S3	C10	H8	108.621
S3	C10	H9	108.621	S3	C10	C14	108.282
H4	C7	H5	109.303	H4	C7	H6	107.727
H5	C7	H6	109.299	H8	C10	H9	109.149
H8	C10	C14	111.051	H9	C10	C14	111.050
C10	C14	H11	111.283	C10	C14	H12	109.803
C10	C14	H13	111.283	H11	C14	H12	108.099
H11	C14	H13	108.157	H12	C14	H13	108.101

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

using model chemistry: B1B95/6-31G

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	-0.382
2	C	0.095
3	S	0.290
4	H	0.192
5	H	0.210
6	H	0.192
7	C	-0.517
8	H	0.197
9	H	0.197
10	C	-0.552
11	H	0.183
12	H	0.170
13	H	0.183
14	C	-0.459

	x	y	z	Total
	-2.691	3.958	-0.000	4.787
CHELPG
AIM
ESP

	x	y	z
x	12.883	-0.261	0.000
y	-0.261	8.668	-0.000
z	0.000	-0.000	6.164

<r²>	257.142
(<r²>)^1/2	16.036

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

using model chemistry: B1B95/6-31G

States and conformations

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