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	hartrees
Energy at 0K	-630.242459
Energy at 298.15K
HF Energy	-629.957904
Nuclear repulsion energy	292.138841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3038	6.05
2	A	3179	3016	26.24
3	A	3166	3004	5.24
4	A	3166	3003	19.85
5	A	3155	2993	0.62
6	A	3106	2947	19.14
7	A	3093	2934	0.80
8	A	3091	2932	21.06
9	A	1779	1688	255.15
10	A	1553	1473	2.68
11	A	1544	1465	8.74
12	A	1536	1457	2.11
13	A	1525	1447	13.58
14	A	1512	1434	20.55
15	A	1462	1387	3.54
16	A	1428	1355	18.96
17	A	1341	1273	27.99
18	A	1307	1240	0.01
19	A	1174	1114	151.17
20	A	1101	1045	5.83
21	A	1080	1025	0.15
22	A	1052	998	2.14
23	A	1016	964	3.26
24	A	968	919	49.37
25	A	815	773	4.75
26	A	708	671	0.24
27	A	647	614	62.29
28	A	516	489	2.74
29	A	450	427	3.30
30	A	378	359	1.43
31	A	309	293	0.99
32	A	259	246	0.10
33	A	163	154	1.07
34	A	156	148	0.10
35	A	84	79	0.26
36	A	57	54	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.366	-0.819	0.001
C2	1.411	-0.076	-0.001
S3	-0.234	-0.812	-0.000
H4	1.054	1.870	-0.883
H5	2.593	1.683	0.000
H6	1.055	1.869	0.884
C7	1.532	1.437	0.000
H8	-1.246	1.211	0.885
H9	-1.247	1.210	-0.887
C10	-1.409	0.593	-0.000
H11	-3.022	-0.570	-0.884
H12	-3.550	0.870	0.001
H13	-3.021	-0.570	0.886
C14	-2.835	0.042	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2100	2.5996	3.1202	2.5129	3.1191	2.4057	4.2367	4.2378	4.0302	5.4660	6.1524	5.4653	5.2721
C2	1.2100		1.8022	2.1665	2.1193	2.1665	1.5176	3.0825	3.0830	2.8983	4.5477	5.0507	4.5474	4.2482
S3	2.5996	1.8022		3.1038	3.7707	3.1034	2.8590	2.4293	2.4293	1.8315	2.9353	3.7185	2.9353	2.7383
H4	3.1202	2.1665	3.1038		1.7843	1.7672	1.0934	2.9757	2.3939	2.9118	4.7512	4.7940	5.0691	4.3876
H5	2.5129	2.1193	3.7707	1.7843		1.7842	1.0900	3.9681	3.9694	4.1479	6.1151	6.1969	6.1142	5.6710
H6	3.1191	2.1665	3.1034	1.7672	1.7842		1.0935	2.3928	2.9775	2.9119	5.0693	4.7938	4.7498	4.3872
C7	2.4057	1.5176	2.8590	1.0934	1.0900	1.0935		2.9238	2.9251	3.0590	5.0543	5.1130	5.0536	4.5839
H8	4.2367	3.0825	2.4293	2.9757	3.9681	2.3928	2.9238		1.7722	1.0923	3.0757	2.4916	2.5143	2.1620
H9	4.2378	3.0830	2.4293	2.3939	3.9694	2.9775	2.9251	1.7722		1.0923	2.5144	2.4916	3.0757	2.1620
C10	4.0302	2.8983	1.8315	2.9118	4.1479	2.9119	3.0590	1.0923	1.0923		2.1766	2.1591	2.1766	1.5290
H11	5.4660	4.5477	2.9353	4.7512	6.1151	5.0693	5.0543	3.0757	2.5144	2.1766		1.7709	1.7708	1.0926
H12	6.1524	5.0507	3.7185	4.7940	6.1969	4.7938	5.1130	2.4916	2.4916	2.1591	1.7709		1.7709	1.0935
H13	5.4653	4.5474	2.9353	5.0691	6.1142	4.7498	5.0536	2.5143	3.0757	2.1766	1.7708	1.7709		1.0925
C14	5.2721	4.2482	2.7383	4.3876	5.6710	4.3872	4.5839	2.1620	2.1620	1.5290	1.0926	1.0935	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.979	O1	C2	C7	123.373
C2	S3	C10	105.800	C2	C7	H4	111.108
C2	C7	H5	107.600	C2	C7	H6	111.103
S3	C2	C7	118.648	S3	C10	H8	109.780
S3	C10	H9	109.780	S3	C10	C14	108.811
H4	C7	H5	109.603	H4	C7	H6	107.820
H5	C7	H6	109.599	H8	C10	H9	108.428
H8	C10	C14	110.017	H9	C10	C14	110.017
C10	C14	H11	111.164	C10	C14	H12	109.723
C10	C14	H13	111.164	H11	C14	H12	108.208
H11	C14	H13	108.273	H12	C14	H13	108.209

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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