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	hartrees
Energy at 0K	-630.428115
Energy at 298.15K	-630.436457
Nuclear repulsion energy	287.713835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3051	6.07
2	A	3175	3040	27.01
3	A	3151	3018	4.51
4	A	3150	3016	0.81
5	A	3147	3013	20.40
6	A	3096	2965	15.83
7	A	3068	2938	1.52
8	A	3063	2933	24.69
9	A	1735	1662	276.21
10	A	1545	1480	7.23
11	A	1536	1471	13.28
12	A	1524	1459	0.56
13	A	1517	1452	21.77
14	A	1500	1437	33.13
15	A	1464	1402	10.34
16	A	1434	1373	29.53
17	A	1329	1273	27.58
18	A	1301	1246	0.09
19	A	1163	1114	154.82
20	A	1103	1056	6.10
21	A	1072	1027	0.04
22	A	1059	1014	3.99
23	A	1024	981	9.95
24	A	972	931	52.35
25	A	821	786	8.27
26	A	660	632	0.20
27	A	617	591	78.55
28	A	511	489	1.91
29	A	441	422	4.34
30	A	365	349	1.33
31	A	299	287	1.38
32	A	252	241	0.07
33	A	152	145	1.18
34	A	140	134	0.29
35	A	79	76	0.37
36	A	55	52	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.424	-0.806	-0.000
C2	1.452	-0.057	-0.000
S3	-0.237	-0.838	0.000
H4	1.054	1.868	-0.884
H5	2.597	1.726	-0.001
H6	1.056	1.867	0.886
C7	1.542	1.444	0.000
H8	-1.280	1.218	0.890
H9	-1.280	1.217	-0.892
C10	-1.459	0.610	-0.001
H11	-3.057	-0.573	-0.886
H12	-3.601	0.864	-0.000
H13	-3.057	-0.571	0.887
C14	-2.875	0.044	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2277	2.6611	3.1320	2.5381	3.1311	2.4166	4.3140	4.3141	4.1337	5.5577	6.2528	5.5577	5.3666
C2	1.2277		1.8606	2.1549	2.1188	2.1548	1.5029	3.1432	3.1435	2.9865	4.6243	5.1364	4.6241	4.3276
S3	2.6611	1.8606		3.1260	3.8216	3.1268	2.8931	2.4717	2.4717	1.8955	2.9686	3.7709	2.9686	2.7815
H4	3.1320	2.1549	3.1260		1.7830	1.7697	1.0952	3.0027	2.4235	2.9462	4.7815	4.8438	5.0979	4.4211
H5	2.5381	2.1188	3.8216	1.7830		1.7830	1.0921	4.0099	4.0105	4.2067	6.1674	6.2577	6.1670	5.7242
H6	3.1311	2.1548	3.1268	1.7697	1.7830		1.0952	2.4247	3.0073	2.9487	5.1006	4.8462	4.7820	4.4231
C7	2.4166	1.5029	2.8931	1.0952	1.0921	1.0952		2.9671	2.9684	3.1146	5.0993	5.1756	5.0986	4.6330
H8	4.3140	3.1432	2.4717	3.0027	4.0099	2.4247	2.9671		1.7822	1.0933	3.0855	2.5115	2.5222	2.1715
H9	4.3141	3.1435	2.4717	2.4235	4.0105	3.0073	2.9684	1.7822		1.0933	2.5222	2.5115	3.0855	2.1715
C10	4.1337	2.9865	1.8955	2.9462	4.2067	2.9487	3.1146	1.0933	1.0933		2.1763	2.1571	2.1764	1.5245
H11	5.5577	4.6243	2.9686	4.7815	6.1674	5.1006	5.0993	3.0855	2.5222	2.1763		1.7731	1.7727	1.0944
H12	6.2528	5.1364	3.7709	4.8438	6.2577	4.8462	5.1756	2.5115	2.5115	2.1571	1.7731		1.7731	1.0962
H13	5.5577	4.6241	2.9686	5.0979	6.1670	4.7820	5.0986	2.5222	3.0855	2.1764	1.7727	1.7731		1.0944
C14	5.3666	4.3276	2.7815	4.4211	5.7242	4.4231	4.6330	2.1715	2.1715	1.5245	1.0944	1.0962	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.538	O1	C2	C7	124.190
C2	S3	C10	105.327	C2	C7	H4	111.105
C2	C7	H5	108.425	C2	C7	H6	111.092
S3	C2	C7	118.271	S3	C10	H8	108.594
S3	C10	H9	108.592	S3	C10	C14	108.351
H4	C7	H5	109.204	H4	C7	H6	107.785
H5	C7	H6	109.199	H8	C10	H9	109.189
H8	C10	C14	111.024	H9	C10	C14	111.023
C10	C14	H11	111.344	C10	C14	H12	109.708
C10	C14	H13	111.344	H11	C14	H12	108.081
H11	C14	H13	108.165	H12	C14	H13	108.081

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

using model chemistry: B3PW91/6-31G

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	-0.387
2	C	0.108
3	S	0.287
4	H	0.199
5	H	0.216
6	H	0.199
7	C	-0.542
8	H	0.201
9	H	0.201
10	C	-0.556
11	H	0.189
12	H	0.175
13	H	0.189
14	C	-0.479

	x	y	z	Total
	-2.682	4.014	0.000	4.828
CHELPG
AIM
ESP

<r²>	259.685
(<r²>)^1/2	16.115

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

using model chemistry: B3PW91/6-31G

States and conformations

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