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	hartrees
Energy at 0K	-630.534956
Energy at 298.15K	-630.543347
Nuclear repulsion energy	292.346557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3050	5.65
2	A	3156	3025	21.88
3	A	3144	3014	4.96
4	A	3144	3013	17.73
5	A	3129	2999	1.64
6	A	3076	2948	18.78
7	A	3065	2938	1.00
8	A	3063	2935	21.23
9	A	1813	1738	297.31
10	A	1511	1448	3.52
11	A	1502	1440	9.94
12	A	1491	1429	1.54
13	A	1481	1419	14.90
14	A	1465	1404	18.97
15	A	1422	1363	4.86
16	A	1384	1327	25.47
17	A	1307	1252	23.83
18	A	1278	1224	0.03
19	A	1153	1105	166.54
20	A	1082	1037	8.27
21	A	1054	1010	0.04
22	A	1020	978	2.87
23	A	1003	961	4.17
24	A	951	912	38.97
25	A	797	764	6.02
26	A	704	674	0.20
27	A	645	618	61.40
28	A	514	492	2.18
29	A	446	428	3.25
30	A	375	360	1.80
31	A	302	289	1.02
32	A	258	248	0.10
33	A	157	151	1.11
34	A	136	131	0.16
35	A	89	86	0.33
36	A	56	54	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	2.357	-0.828	0.000
C2	1.411	-0.075	0.000
S3	-0.234	-0.804	-0.000
H4	1.069	1.866	-0.883
H5	2.609	1.673	-0.001
H6	1.070	1.866	0.884
C7	1.545	1.429	0.000
H8	-1.250	1.215	0.886
H9	-1.251	1.214	-0.888
C10	-1.415	0.596	-0.001
H11	-3.022	-0.575	-0.884
H12	-3.555	0.864	0.000
H13	-3.021	-0.573	0.887
C14	-2.835	0.040	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2085	2.5911	3.1138	2.5137	3.1131	2.3983	4.2387	4.2394	4.0313	5.4569	6.1494	5.4564	5.2634
C2	1.2085		1.8002	2.1597	2.1188	2.1596	1.5098	3.0874	3.0883	2.9047	4.5484	5.0548	4.5478	4.2476
S3	2.5911	1.8002		3.1000	3.7710	3.1006	2.8557	2.4283	2.4283	1.8317	2.9337	3.7165	2.9337	2.7340
H4	3.1138	2.1597	3.1000		1.7850	1.7669	1.0944	2.9881	2.4097	2.9257	4.7639	4.8136	5.0805	4.3992
H5	2.5137	2.1188	3.7710	1.7850		1.7849	1.0910	3.9854	3.9867	4.1650	6.1269	6.2171	6.1260	5.6830
H6	3.1131	2.1596	3.1006	1.7669	1.7849		1.0944	2.4096	2.9924	2.9275	5.0825	4.8151	4.7633	4.4003
C7	2.3983	1.5098	2.8557	1.0944	1.0910	1.0944		2.9399	2.9417	3.0749	5.0654	5.1320	5.0643	4.5948
H8	4.2387	3.0874	2.4283	2.9881	3.9854	2.4096	2.9399		1.7744	1.0940	3.0789	2.4949	2.5174	2.1627
H9	4.2394	3.0883	2.4283	2.4097	3.9867	2.9924	2.9417	1.7744		1.0940	2.5174	2.4949	3.0789	2.1627
C10	4.0313	2.9047	1.8317	2.9257	4.1650	2.9275	3.0749	1.0940	1.0940		2.1761	2.1574	2.1761	1.5249
H11	5.4569	4.5484	2.9337	4.7639	6.1269	5.0825	5.0654	3.0789	2.5174	2.1761		1.7708	1.7711	1.0937
H12	6.1494	5.0548	3.7165	4.8136	6.2171	4.8151	5.1320	2.4949	2.4949	2.1574	1.7708		1.7708	1.0945
H13	5.4564	4.5478	2.9337	5.0805	6.1260	4.7633	5.0643	2.5174	3.0789	2.1761	1.7711	1.7708		1.0937
C14	5.2634	4.2476	2.7340	4.3992	5.6830	4.4003	4.5948	2.1627	2.1627	1.5249	1.0937	1.0945	1.0937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.552	O1	C2	C7	123.453
C2	S3	C10	106.216	C2	C7	H4	111.056
C2	C7	H5	108.020	C2	C7	H6	111.045
S3	C2	C7	118.995	S3	C10	H8	109.601
S3	C10	H9	109.601	S3	C10	C14	108.735
H4	C7	H5	109.527	H4	C7	H6	107.661
H5	C7	H6	109.521	H8	C10	H9	108.386
H8	C10	C14	110.253	H9	C10	C14	110.254
C10	C14	H11	111.343	C10	C14	H12	109.811
C10	C14	H13	111.343	H11	C14	H12	108.046
H11	C14	H13	108.128	H12	C14	H13	108.048

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	-0.414
2	C	0.253
3	S	0.149
4	H	0.161
5	H	0.177
6	H	0.161
7	C	-0.455
8	H	0.165
9	H	0.165
10	C	-0.415
11	H	0.156
12	H	0.143
13	H	0.156
14	C	-0.404

	x	y	z	Total
	-2.558	3.510	-0.000	4.343
CHELPG
AIM
ESP

<r²>	251.906
(<r²>)^1/2	15.872

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)