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	hartrees
Energy at 0K	-630.207487
Energy at 298.15K	-630.215716
Nuclear repulsion energy	290.012255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3081	5.03
2	A	3070	3052	17.68
3	A	3062	3044	3.91
4	A	3059	3041	14.03
5	A	3037	3019	3.65
6	A	2982	2965	17.46
7	A	2980	2963	1.62
8	A	2977	2960	24.83
9	A	1744	1733	280.41
10	A	1426	1417	2.84
11	A	1413	1405	9.48
12	A	1405	1397	0.23
13	A	1393	1385	11.50
14	A	1378	1370	18.17
15	A	1343	1335	2.54
16	A	1303	1296	23.16
17	A	1227	1220	24.07
18	A	1215	1208	0.18
19	A	1101	1094	158.74
20	A	1046	1040	6.54
21	A	992	986	0.02
22	A	970	964	4.48
23	A	968	963	2.23
24	A	912	907	40.16
25	A	763	758	5.38
26	A	667	663	0.08
27	A	615	612	66.02
28	A	495	492	0.61
29	A	421	418	2.67
30	A	358	356	1.15
31	A	291	289	1.08
32	A	250	249	0.04
33	A	151	151	0.72
34	A	149	148	0.28
35	A	92	91	0.33
36	A	56	56	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.387	-0.823	0.001
C2	1.430	-0.070	0.000
S3	-0.232	-0.814	-0.000
H4	1.042	1.873	-0.893
H5	2.608	1.714	-0.000
H6	1.042	1.873	0.892
C7	1.537	1.441	-0.000
H8	-1.252	1.218	0.900
H9	-1.252	1.219	-0.898
C10	-1.430	0.594	0.000
H11	-3.044	-0.585	-0.897
H12	-3.586	0.871	0.001
H13	-3.044	-0.586	0.896
C14	-2.853	0.038	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2180	2.6189	3.1428	2.5472	3.1428	2.4185	4.2682	4.2687	4.0714	5.5101	6.2084	5.5098	5.3108
C2	1.2180		1.8210	2.1731	2.1377	2.1730	1.5144	3.1082	3.1083	2.9360	4.5924	5.1033	4.5923	4.2850
S3	2.6189	1.8210		3.1043	3.8020	3.1047	2.8658	2.4453	2.4452	1.8483	2.9606	3.7532	2.9606	2.7565
H4	3.1428	2.1731	3.1043		1.8097	1.7854	1.1086	2.9839	2.3850	2.9229	4.7680	4.8182	5.0932	4.3973
H5	2.5472	2.1377	3.8020	1.8097		1.8097	1.1052	3.9943	3.9936	4.1904	6.1672	6.2507	6.1677	5.7127
H6	3.1428	2.1730	3.1047	1.7854	1.8097		1.1086	2.3854	2.9821	2.9225	5.0927	4.8178	4.7688	4.3972
C7	2.4185	1.5144	2.8658	1.1086	1.1052	1.1086		2.9390	2.9382	3.0855	5.0886	5.1543	5.0891	4.6091
H8	4.2682	3.1082	2.4453	2.9839	3.9943	2.3854	2.9390		1.7975	1.1090	3.1126	2.5248	2.5428	2.1831
H9	4.2687	3.1083	2.4452	2.3850	3.9936	2.9821	2.9382	1.7975		1.1090	2.5429	2.5248	3.1126	2.1831
C10	4.0714	2.9360	1.8483	2.9229	4.1904	2.9225	3.0855	1.1090	1.1090		2.1908	2.1736	2.1908	1.5281
H11	5.5101	4.5924	2.9606	4.7680	6.1672	5.0927	5.0886	3.1126	2.5429	2.1908		1.7936	1.7928	1.1084
H12	6.2084	5.1033	3.7532	4.8182	6.2507	4.8178	5.1543	2.5248	2.5248	2.1736	1.7936		1.7936	1.1090
H13	5.5098	4.5923	2.9606	5.0932	6.1677	4.7688	5.0891	2.5428	3.1126	2.1908	1.7928	1.7936		1.1084
C14	5.3108	4.2850	2.7565	4.3973	5.7127	4.3972	4.6091	2.1831	2.1831	1.5281	1.1084	1.1090	1.1084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.660	O1	C2	C7	124.175
C2	S3	C10	106.285	C2	C7	H4	110.939
C2	C7	H5	108.371	C2	C7	H6	110.933
S3	C2	C7	118.165	S3	C10	H8	108.975
S3	C10	H9	108.975	S3	C10	C14	109.087
H4	C7	H5	109.664	H4	C7	H6	107.263
H5	C7	H6	109.661	H8	C10	H9	108.265
H8	C10	C14	110.750	H9	C10	C14	110.750
C10	C14	H11	111.397	C10	C14	H12	110.006
C10	C14	H13	111.397	H11	C14	H12	107.980
H11	C14	H13	107.946	H12	C14	H13	107.980

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.170
2	C	-0.039
3	S	0.008
4	H	0.065
5	H	0.055
6	H	0.065
7	C	-0.023
8	H	0.071
9	H	0.071
10	C	-0.206
11	H	0.054
12	H	0.043
13	H	0.054
14	C	-0.047

	x	y	z	Total
	-2.378	3.113	-0.000	3.917
CHELPG
AIM
ESP

	x	y	z
x	14.001	0.111	0.000
y	0.111	9.449	0.000
z	0.000	0.000	6.579

<r²>	255.351
(<r²>)^1/2	15.980

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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