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	hartrees
Energy at 0K	-630.231503
Energy at 298.15K	-630.239958
HF Energy	-630.231503
Nuclear repulsion energy	293.189845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3041	4.51
2	A	3173	3016	20.15
3	A	3163	3005	16.51
4	A	3161	3004	4.11
5	A	3146	2989	1.54
6	A	3094	2940	18.33
7	A	3084	2931	0.56
8	A	3082	2929	19.84
9	A	1835	1744	300.23
10	A	1530	1454	3.94
11	A	1521	1446	11.16
12	A	1511	1436	1.58
13	A	1499	1425	16.01
14	A	1485	1411	20.46
15	A	1440	1368	6.46
16	A	1405	1335	27.72
17	A	1325	1259	23.74
18	A	1292	1227	0.04
19	A	1170	1112	166.82
20	A	1097	1042	8.27
21	A	1068	1015	0.08
22	A	1034	983	3.14
23	A	1018	967	3.93
24	A	965	917	36.37
25	A	805	765	6.25
26	A	719	683	0.33
27	A	656	624	59.71
28	A	518	492	2.31
29	A	452	430	3.33
30	A	380	361	1.92
31	A	307	292	1.00
32	A	262	249	0.10
33	A	162	154	1.09
34	A	147	140	0.16
35	A	90	85	0.30
36	A	57	54	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	2.352	-0.823	0.000
C2	1.405	-0.075	0.000
S3	-0.233	-0.805	-0.000
H4	1.054	1.863	-0.883
H5	2.595	1.676	-0.000
H6	1.055	1.863	0.885
C7	1.532	1.427	0.000
H8	-1.240	1.215	0.886
H9	-1.242	1.214	-0.889
C10	-1.404	0.594	-0.001
H11	-3.008	-0.576	-0.885
H12	-3.544	0.863	0.000
H13	-3.007	-0.574	0.888
C14	-2.822	0.040	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2064	2.5851	3.1112	2.5106	3.1105	2.3946	4.2237	4.2246	4.0144	5.4383	6.1317	5.4376	5.2450
C2	1.2064		1.7932	2.1590	2.1176	2.1589	1.5080	3.0735	3.0746	2.8877	4.5287	5.0366	4.5280	4.2282
S3	2.5851	1.7932		3.0911	3.7622	3.0917	2.8458	2.4247	2.4247	1.8244	2.9215	3.7067	2.9217	2.7228
H4	3.1112	2.1590	3.0911		1.7861	1.7680	1.0952	2.9687	2.3855	2.9036	4.7384	4.7873	5.0568	4.3736
H5	2.5106	2.1176	3.7622	1.7861		1.7860	1.0918	3.9633	3.9651	4.1429	6.1035	6.1923	6.1024	5.6588
H6	3.1105	2.1589	3.0917	1.7680	1.7860		1.0952	2.3849	2.9731	2.9052	5.0586	4.7884	4.7373	4.3744
C7	2.3946	1.5080	2.8458	1.0952	1.0918	1.0952		2.9181	2.9202	3.0520	5.0410	5.1069	5.0397	4.5697
H8	4.2237	3.0735	2.4247	2.9687	3.9633	2.3849	2.9181		1.7745	1.0946	3.0773	2.4927	2.5148	2.1603
H9	4.2246	3.0746	2.4247	2.3855	3.9651	2.9731	2.9202	1.7745		1.0946	2.5150	2.4926	3.0773	2.1603
C10	4.0144	2.8877	1.8244	2.9036	4.1429	2.9052	3.0520	1.0946	1.0946		2.1737	2.1563	2.1737	1.5224
H11	5.4383	4.5287	2.9215	4.7384	6.1035	5.0586	5.0410	3.0773	2.5150	2.1737		1.7724	1.7724	1.0945
H12	6.1317	5.0366	3.7067	4.7873	6.1923	4.7884	5.1069	2.4927	2.4926	2.1563	1.7724		1.7724	1.0951
H13	5.4376	4.5280	2.9217	5.0568	6.1024	4.7373	5.0397	2.5148	3.0773	2.1737	1.7724	1.7724		1.0945
C14	5.2450	4.2282	2.7228	4.3736	5.6588	4.3744	4.5697	2.1603	2.1603	1.5224	1.0945	1.0951	1.0945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.715	O1	C2	C7	123.442
C2	S3	C10	105.921	C2	C7	H4	111.084
C2	C7	H5	108.012	C2	C7	H6	111.075
S3	C2	C7	118.842	S3	C10	H8	109.791
S3	C10	H9	109.790	S3	C10	C14	108.550
H4	C7	H5	109.512	H4	C7	H6	107.640
H5	C7	H6	109.506	H8	C10	H9	108.301
H8	C10	C14	110.201	H9	C10	C14	110.202
C10	C14	H11	111.280	C10	C14	H12	109.857
C10	C14	H13	111.279	H11	C14	H12	108.090
H11	C14	H13	108.128	H12	C14	H13	108.092

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

using model chemistry: PBE1PBE/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	-0.413
2	C	0.265
3	S	0.159
4	H	0.205
5	H	0.223
6	H	0.205
7	C	-0.604
8	H	0.207
9	H	0.207
10	C	-0.504
11	H	0.199
12	H	0.188
13	H	0.199
14	C	-0.537

	x	y	z	Total
	-2.568	3.502	-0.000	4.342
CHELPG
AIM
ESP

	x	y	z
x	12.484	-0.123	0.001
y	-0.123	8.699	0.000
z	0.001	0.000	6.462

<r²>	250.298
(<r²>)^1/2	15.821

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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