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	hartrees
Energy at 0K	-52.580801
Energy at 298.15K	-52.589098
HF Energy	-52.086121
Nuclear repulsion energy	120.864955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3066	19.12
2	A	3166	3060	83.48
3	A	3156	3050	8.57
4	A	3144	3038	5.11
5	A	3139	3033	44.80
6	A	3074	2970	35.54
7	A	3046	2943	10.80
8	A	3039	2937	42.58
9	A	1571	1518	152.08
10	A	1526	1474	4.46
11	A	1508	1457	15.66
12	A	1505	1455	12.24
13	A	1503	1452	28.97
14	A	1490	1440	24.58
15	A	1460	1411	8.52
16	A	1443	1394	17.12
17	A	1351	1305	36.34
18	A	1293	1250	0.05
19	A	1162	1123	129.21
20	A	1089	1053	3.24
21	A	1073	1037	0.87
22	A	1065	1029	0.57
23	A	1011	977	5.89
24	A	957	925	63.39
25	A	823	795	8.29
26	A	657	635	0.84
27	A	600	580	78.64
28	A	484	468	1.94
29	A	432	418	4.22
30	A	360	347	0.78
31	A	298	288	1.39
32	A	243	235	0.05
33	A	168	162	0.03
34	A	156	150	1.02
35	A	64	62	0.68
36	A	59	57	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.481	-0.809	0.000
C2	1.455	-0.058	0.000
S3	-0.247	-0.877	-0.000
H4	1.054	1.916	-0.898
H5	2.620	1.765	-0.001
H6	1.055	1.916	0.899
C7	1.547	1.492	0.000
H8	-1.272	1.228	0.905
H9	-1.273	1.228	-0.906
C10	-1.455	0.615	-0.000
H11	-3.114	-0.558	-0.900
H12	-3.634	0.912	0.000
H13	-3.114	-0.558	0.901
C14	-2.919	0.061	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2722	2.7289	3.2052	2.5782	3.2046	2.4840	4.3661	4.3664	4.1858	5.6731	6.3531	5.6729	5.4700
C2	1.2722		1.8885	2.2055	2.1633	2.2055	1.5525	3.1484	3.1487	2.9863	4.6837	5.1805	4.6835	4.3754
S3	2.7289	1.8885		3.2096	3.8984	3.2102	2.9712	2.5110	2.5110	1.9198	3.0224	3.8308	3.0224	2.8321
H4	3.2052	2.2055	3.2096		1.8109	1.7971	1.1087	3.0231	2.4266	2.9654	4.8475	4.8780	5.1700	4.4760
H5	2.5782	2.1633	3.8984	1.8109		1.8108	1.1073	4.0321	4.0323	4.2335	6.2517	6.3117	6.2516	5.7948
H6	3.2046	2.2055	3.2102	1.7971	1.8108		1.1087	2.4273	3.0252	2.9667	5.1714	4.8792	4.8480	4.4771
C7	2.4840	1.5525	2.9712	1.1087	1.1073	1.1087		2.9725	2.9731	3.1267	5.1707	5.2130	5.1704	4.6892
H8	4.3661	3.1484	2.5110	3.0231	4.0321	2.4273	2.9725		1.8115	1.1088	3.1373	2.5489	2.5654	2.2121
H9	4.3664	3.1487	2.5110	2.4266	4.0323	3.0252	2.9731	1.8115		1.1088	2.5654	2.5489	3.1373	2.2121
C10	4.1858	2.9863	1.9198	2.9654	4.2335	2.9667	3.1267	1.1088	1.1088		2.2226	2.1996	2.2226	1.5656
H11	5.6731	4.6837	3.0224	4.8475	6.2517	5.1714	5.1707	3.1373	2.5654	2.2226		1.8003	1.8003	1.1097
H12	6.3531	5.1805	3.8308	4.8780	6.3117	4.8792	5.2130	2.5489	2.5489	2.1996	1.8003		1.8003	1.1116
H13	5.6729	4.6835	3.0224	5.1700	6.2516	4.8480	5.1704	2.5654	3.1373	2.2226	1.8003	1.8003		1.1097
C14	5.4700	4.3754	2.8321	4.4760	5.7948	4.4771	4.6892	2.2121	2.2121	1.5656	1.1097	1.1116	1.1097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.079	O1	C2	C7	122.825
C2	S3	C10	103.282	C2	C7	H4	110.844
C2	C7	H5	107.667	C2	C7	H6	110.838
S3	C2	C7	119.096	S3	C10	H8	109.055
S3	C10	H9	109.056	S3	C10	C14	108.266
H4	C7	H5	109.603	H4	C7	H6	108.279
H5	C7	H6	109.601	H8	C10	H9	109.545
H8	C10	C14	110.441	H9	C10	C14	110.441
C10	C14	H11	111.217	C10	C14	H12	109.317
C10	C14	H13	111.217	H11	C14	H12	108.285
H11	C14	H13	108.429	H12	C14	H13	108.285

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: MP2/CEP-31G

States and conformations

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