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	hartrees
Energy at 0K	-630.601351
Energy at 298.15K	-630.609754
Nuclear repulsion energy	292.732176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3042	8.68
2	A	3135	3018	32.82
3	A	3126	3009	5.81
4	A	3119	3003	24.48
5	A	3110	2994	0.18
6	A	3064	2950	22.53
7	A	3054	2940	0.98
8	A	3048	2934	26.07
9	A	1801	1733	330.22
10	A	1516	1460	4.69
11	A	1508	1452	12.97
12	A	1494	1438	0.64
13	A	1486	1430	16.58
14	A	1472	1418	23.66
15	A	1424	1371	7.51
16	A	1389	1338	26.49
17	A	1317	1268	27.42
18	A	1287	1239	0.29
19	A	1152	1109	163.01
20	A	1085	1045	7.53
21	A	1061	1021	0.75
22	A	1027	989	2.28
23	A	1004	967	4.22
24	A	950	915	49.79
25	A	802	772	7.93
26	A	699	673	0.12
27	A	640	617	69.32
28	A	514	495	1.63
29	A	448	432	3.20
30	A	374	360	1.80
31	A	302	291	1.25
32	A	263	253	0.05
33	A	157	152	1.10
34	A	140	134	0.08
35	A	86	83	0.43
36	A	53	51	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.352	-0.825	0.000
C2	1.413	-0.075	-0.000
S3	-0.234	-0.806	-0.000
H4	1.068	1.865	-0.881
H5	2.604	1.676	-0.001
H6	1.070	1.865	0.883
C7	1.543	1.427	0.000
H8	-1.248	1.213	0.885
H9	-1.249	1.212	-0.888
C10	-1.412	0.596	-0.001
H11	-3.021	-0.572	-0.883
H12	-3.552	0.864	0.000
H13	-3.020	-0.570	0.885
C14	-2.830	0.042	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2016	2.5860	3.1088	2.5143	3.1080	2.3928	4.2304	4.2309	4.0231	5.4506	6.1405	5.4501	5.2539
C2	1.2016		1.8016	2.1593	2.1185	2.1591	1.5079	3.0859	3.0868	2.9034	4.5478	5.0527	4.5472	4.2444
S3	2.5860	1.8016		3.0995	3.7704	3.1002	2.8535	2.4265	2.4265	1.8307	2.9326	3.7142	2.9325	2.7309
H4	3.1088	2.1593	3.0995		1.7807	1.7641	1.0932	2.9845	2.4068	2.9218	4.7598	4.8083	5.0756	4.3925
H5	2.5143	2.1185	3.7704	1.7807		1.7806	1.0900	3.9793	3.9805	4.1588	6.1213	6.2091	6.1205	5.6743
H6	3.1080	2.1591	3.1002	1.7641	1.7806		1.0932	2.4071	2.9892	2.9239	5.0780	4.8101	4.7595	4.3939
C7	2.3928	1.5079	2.8535	1.0932	1.0900	1.0932		2.9354	2.9372	3.0696	5.0598	5.1257	5.0588	4.5869
H8	4.2304	3.0859	2.4265	2.9845	3.9793	2.4071	2.9354		1.7729	1.0923	3.0752	2.4927	2.5143	2.1581
H9	4.2309	3.0868	2.4265	2.4068	3.9805	2.9892	2.9372	1.7729		1.0923	2.5143	2.4927	3.0752	2.1581
C10	4.0231	2.9034	1.8307	2.9218	4.1588	2.9239	3.0696	1.0923	1.0923		2.1748	2.1565	2.1748	1.5222
H11	5.4506	4.5478	2.9326	4.7598	6.1213	5.0780	5.0598	3.0752	2.5143	2.1748		1.7674	1.7683	1.0928
H12	6.1405	5.0527	3.7142	4.8083	6.2091	4.8101	5.1257	2.4927	2.4927	2.1565	1.7674		1.7674	1.0938
H13	5.4501	4.5472	2.9325	5.0756	6.1205	4.7595	5.0588	2.5143	3.0752	2.1748	1.7683	1.7674		1.0928
C14	5.2539	4.2444	2.7309	4.3925	5.6743	4.3939	4.5869	2.1581	2.1581	1.5222	1.0928	1.0938	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.482	O1	C2	C7	123.650
C2	S3	C10	106.130	C2	C7	H4	111.228
C2	C7	H5	108.193	C2	C7	H6	111.214
S3	C2	C7	118.869	S3	C10	H8	109.626
S3	C10	H9	109.626	S3	C10	C14	108.727
H4	C7	H5	109.302	H4	C7	H6	107.581
H5	C7	H6	109.296	H8	C10	H9	108.485
H8	C10	C14	110.183	H9	C10	C14	110.184
C10	C14	H11	111.489	C10	C14	H12	109.974
C10	C14	H13	111.488	H11	C14	H12	107.863
H11	C14	H13	108.017	H12	C14	H13	107.865

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

using model chemistry: B3PW91/6-311G*

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	-0.295
2	C	0.172
3	S	0.149
4	H	0.252
5	H	0.262
6	H	0.252
7	C	-0.739
8	H	0.256
9	H	0.256
10	C	-0.622
11	H	0.243
12	H	0.234
13	H	0.243
14	C	-0.662

	x	y	z	Total
	-2.568	3.507	0.000	4.346
CHELPG
AIM
ESP

<r²>	251.813
(<r²>)^1/2	15.869

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

using model chemistry: B3PW91/6-311G*

States and conformations

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