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	hartrees
Energy at 0K	-620.997203
Energy at 298.15K	-621.005429
Nuclear repulsion energy	290.920463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3108	1.31
2	A	3470	3107	0.00
3	A	3465	3103	0.10
4	A	3446	3086	0.39
5	A	3404	3048	1.03
6	A	3301	2956	1.09
7	A	3295	2951	0.63
8	A	3283	2940	1.97
9	A	1837	1645	87.95
10	A	1649	1477	5.70
11	A	1640	1468	8.28
12	A	1622	1453	11.29
13	A	1619	1450	1.04
14	A	1612	1443	17.51
15	A	1532	1372	3.92
16	A	1481	1326	11.29
17	A	1389	1244	20.04
18	A	1348	1207	0.17
19	A	1186	1062	107.53
20	A	1153	1033	5.88
21	A	1114	998	1.07
22	A	1088	974	5.49
23	A	1057	947	6.40
24	A	1000	895	23.51
25	A	840	752	8.38
26	A	812	727	2.95
27	A	684	613	17.96
28	A	500	448	0.16
29	A	453	406	2.79
30	A	390	349	1.50
31	A	327	293	0.74
32	A	234	210	0.02
33	A	205	184	0.10
34	A	185	166	0.44
35	A	96	86	0.30
36	A	64	57	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	2.445	-0.751	0.000
C2	1.395	-0.070	0.000
S3	-0.229	-0.868	-0.000
H4	0.890	1.878	-0.892
H5	2.444	1.825	-0.000
H6	0.890	1.878	0.891
C7	1.400	1.479	-0.000
H8	-1.185	1.191	0.891
H9	-1.185	1.191	-0.891
C10	-1.358	0.561	0.000
H11	-3.008	-0.559	-0.892
H12	-3.507	0.905	0.000
H13	-3.008	-0.559	0.893
C14	-2.808	0.054	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2516	2.6768	3.1824	2.5759	3.1823	2.4634	4.2126	4.2130	4.0235	5.5292	6.1781	5.5289	5.3147
C2	1.2516		1.8096	2.2013	2.1656	2.2013	1.5493	3.0071	3.0074	2.8249	4.5193	4.9980	4.5191	4.2052
S3	2.6768	1.8096		3.0962	3.7940	3.0965	2.8566	2.4389	2.4389	1.8214	2.9349	3.7263	2.9349	2.7388
H4	3.1824	2.2013	3.0962		1.7924	1.7835	1.1017	2.8207	2.1859	2.7537	4.5970	4.5907	4.9310	4.2189
H5	2.5759	2.1656	3.7940	1.7924		1.7924	1.1002	3.7902	3.7902	4.0065	6.0167	6.0214	6.0166	5.5426
H6	3.1823	2.2013	3.0965	1.7835	1.7924		1.1017	2.1859	2.8207	2.7538	4.9311	4.5907	4.5971	4.2190
C7	2.4634	1.5493	2.8566	1.1017	1.1002	1.1017		2.7489	2.7490	2.9063	4.9371	4.9397	4.9370	4.4424
H8	4.2126	3.0071	2.4389	2.8207	3.7902	2.1859	2.7489		1.7820	1.1049	3.0928	2.5032	2.5270	2.1730
H9	4.2130	3.0074	2.4389	2.1859	3.7902	2.8207	2.7490	1.7820		1.1049	2.5270	2.5031	3.0928	2.1730
C10	4.0235	2.8249	1.8214	2.7537	4.0065	2.7538	2.9063	1.1049	1.1049		2.1847	2.1759	2.1847	1.5362
H11	5.5292	4.5193	2.9349	4.5970	6.0167	4.9311	4.9371	3.0928	2.5270	2.1847		1.7852	1.7844	1.1006
H12	6.1781	4.9980	3.7263	4.5907	6.0214	4.5907	4.9397	2.5032	2.5031	2.1759	1.7852		1.7852	1.1009
H13	5.5289	4.5191	2.9349	4.9310	6.0166	4.5971	4.9370	2.5270	3.0928	2.1847	1.7844	1.7852		1.1006
C14	5.3147	4.2052	2.7388	4.2189	5.5426	4.2190	4.4424	2.1730	2.1730	1.5362	1.1006	1.1009	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	120.869	O1	C2	C7	122.818
C2	S3	C10	102.152	C2	C7	H4	111.152
C2	C7	H5	108.456	C2	C7	H6	111.148
S3	C2	C7	116.313	S3	C10	H8	110.511
S3	C10	H9	110.511	S3	C10	C14	109.020
H4	C7	H5	108.983	H4	C7	H6	108.076
H5	C7	H6	108.982	H8	C10	H9	107.498
H8	C10	C14	109.642	H9	C10	C14	109.641
C10	C14	H11	110.809	C10	C14	H12	110.098
C10	C14	H13	110.809	H11	C14	H12	108.365
H11	C14	H13	108.315	H12	C14	H13	108.365

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

using model chemistry: LSDA/STO-3G

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	-0.178
2	C	0.020
3	S	0.168
4	H	0.103
5	H	0.110
6	H	0.103
7	C	-0.297
8	H	0.099
9	H	0.099
10	C	-0.247
11	H	0.100
12	H	0.100
13	H	0.100
14	C	-0.278

	x	y	z	Total
	-2.113	1.975	-0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	7.563	-0.167	0.000
y	-0.167	4.534	0.000
z	0.000	0.000	2.734

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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