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	hartrees
Energy at 0K	-629.417881
Energy at 298.15K	-629.426366
HF Energy	-628.536726
Nuclear repulsion energy	291.794525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3066	4.23
2	A	3198	3046	20.51
3	A	3196	3044	0.69
4	A	3189	3037	13.66
5	A	3167	3017	3.10
6	A	3103	2956	18.81
7	A	3094	2947	0.84
8	A	3089	2942	20.63
9	A	1768	1684	223.21
10	A	1501	1430	2.60
11	A	1491	1420	9.22
12	A	1483	1412	0.62
13	A	1475	1405	11.71
14	A	1457	1388	17.71
15	A	1408	1341	2.85
16	A	1375	1309	24.17
17	A	1296	1234	22.77
18	A	1275	1215	0.08
19	A	1158	1103	163.68
20	A	1091	1039	5.76
21	A	1048	999	0.16
22	A	1018	969	1.58
23	A	1015	966	2.39
24	A	958	912	36.04
25	A	797	759	3.64
26	A	719	685	0.49
27	A	646	616	69.07
28	A	514	490	1.55
29	A	450	429	2.82
30	A	373	355	0.93
31	A	311	296	0.94
32	A	266	253	0.06
33	A	177	169	0.07
34	A	165	158	0.74
35	A	74	70	0.26
36	A	49	47	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.376	-0.811	0.000
C2	1.410	-0.072	0.000
S3	-0.234	-0.820	-0.000
H4	1.021	1.865	-0.890
H5	2.579	1.707	-0.001
H6	1.022	1.865	0.891
C7	1.512	1.441	0.000
H8	-1.232	1.215	0.893
H9	-1.233	1.214	-0.895
C10	-1.400	0.592	-0.001
H11	-3.013	-0.577	-0.892
H12	-3.551	0.875	0.000
H13	-3.012	-0.576	0.894
C14	-2.828	0.043	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2162	2.6103	3.1292	2.5265	3.1285	2.4125	4.2332	4.2338	4.0286	5.4668	6.1621	5.4664	5.2735
C2	1.2162		1.8064	2.1673	2.1289	2.1672	1.5169	3.0716	3.0724	2.8879	4.5398	5.0507	4.5393	4.2396
S3	2.6103	1.8064		3.0947	3.7816	3.0954	2.8571	2.4362	2.4362	1.8314	2.9279	3.7246	2.9279	2.7333
H4	3.1292	2.1673	3.0947		1.8010	1.7816	1.1016	2.9457	2.3456	2.8763	4.7152	4.7620	5.0401	4.3507
H5	2.5265	2.1289	3.7816	1.8010		1.8010	1.0994	3.9449	3.9460	4.1324	6.1054	6.1862	6.1047	5.6573
H6	3.1285	2.1672	3.0954	1.7816	1.8010		1.1017	2.3458	2.9497	2.8781	5.0421	4.7634	4.7149	4.3519
C7	2.4125	1.5169	2.8571	1.1016	1.0994	1.1017		2.8944	2.8961	3.0336	5.0341	5.0948	5.0332	4.5599
H8	4.2332	3.0716	2.4362	2.9457	3.9449	2.3458	2.8944		1.7887	1.1024	3.0936	2.5086	2.5252	2.1726
H9	4.2338	3.0724	2.4362	2.3456	3.9460	2.9497	2.8961	1.7887		1.1025	2.5253	2.5085	3.0936	2.1726
C10	4.0286	2.8879	1.8314	2.8763	4.1324	2.8781	3.0336	1.1024	1.1025		2.1821	2.1692	2.1821	1.5299
H11	5.4668	4.5398	2.9279	4.7152	6.1054	5.0421	5.0341	3.0936	2.5253	2.1821		1.7870	1.7855	1.1019
H12	6.1621	5.0507	3.7246	4.7620	6.1862	4.7634	5.0948	2.5086	2.5085	2.1692	1.7870		1.7870	1.1024
H13	5.4664	4.5393	2.9279	5.0401	6.1047	4.7149	5.0332	2.5252	3.0936	2.1821	1.7855	1.7870		1.1019
C14	5.2735	4.2396	2.7333	4.3507	5.6573	4.3519	4.5599	2.1726	2.1726	1.5299	1.1019	1.1024	1.1019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.127	O1	C2	C7	123.564
C2	S3	C10	105.091	C2	C7	H4	110.720
C2	C7	H5	107.851	C2	C7	H6	110.709
S3	C2	C7	118.309	S3	C10	H8	109.768
S3	C10	H9	109.768	S3	C10	C14	108.482
H4	C7	H5	109.825	H4	C7	H6	107.919
H5	C7	H6	109.819	H8	C10	H9	108.434
H8	C10	C14	110.191	H9	C10	C14	110.192
C10	C14	H11	110.969	C10	C14	H12	109.931
C10	C14	H13	110.968	H11	C14	H12	108.328
H11	C14	H13	108.227	H12	C14	H13	108.330

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

using model chemistry: MP2/cc-pVDZ

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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