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	hartrees
Energy at 0K	-629.395426
Energy at 298.15K	-629.404019
HF Energy	-628.502279
Nuclear repulsion energy	293.378157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3029	4.60
2	A	3204	3006	24.92
3	A	3195	2998	2.59
4	A	3192	2995	17.70
5	A	3184	2987	0.00
6	A	3135	2941	16.56
7	A	3117	2925	0.64
8	A	3113	2921	17.38
9	A	1864	1749	264.23
10	A	1563	1467	2.81
11	A	1554	1458	3.45
12	A	1554	1458	9.80
13	A	1536	1441	15.28
14	A	1527	1433	18.86
15	A	1480	1389	6.07
16	A	1449	1360	25.38
17	A	1371	1286	22.14
18	A	1324	1243	0.01
19	A	1206	1131	150.87
20	A	1119	1050	5.46
21	A	1101	1033	0.20
22	A	1068	1002	2.00
23	A	1039	975	2.56
24	A	996	935	29.07
25	A	828	777	4.72
26	A	738	692	0.43
27	A	672	631	53.39
28	A	525	493	3.32
29	A	472	443	4.42
30	A	392	367	2.17
31	A	321	302	0.74
32	A	260	244	0.11
33	A	174	163	1.18
34	A	170	159	0.04
35	A	73	69	0.32
36	A	58	54	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	2.355	-0.803	0.001
C2	1.396	-0.073	-0.001
S3	-0.233	-0.824	-0.000
H4	1.024	1.864	-0.885
H5	2.566	1.688	0.000
H6	1.024	1.863	0.886
C7	1.505	1.437	0.000
H8	-1.218	1.206	0.886
H9	-1.219	1.206	-0.888
C10	-1.384	0.590	-0.000
H11	-3.002	-0.561	-0.885
H12	-3.519	0.885	0.001
H13	-3.001	-0.560	0.887
C14	-2.812	0.051	0.001

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2054	2.5875	3.1092	2.5004	3.1081	2.3955	4.1935	4.1946	3.9896	5.4349	6.1119	5.4341	5.2367
C2	1.2054		1.7932	2.1613	2.1149	2.1612	1.5136	3.0420	3.0425	2.8572	4.5120	5.0075	4.5117	4.2092
S3	2.5875	1.7932		3.0964	3.7612	3.0959	2.8515	2.4252	2.4252	1.8236	2.9192	3.7048	2.9193	2.7237
H4	3.1092	2.1613	3.0964		1.7866	1.7705	1.0940	2.9318	2.3373	2.8639	4.6996	4.7313	5.0216	4.3341
H5	2.5004	2.1149	3.7612	1.7866		1.7866	1.0907	3.9160	3.9174	4.0996	6.0700	6.1382	6.0691	5.6216
H6	3.1081	2.1612	3.0959	1.7705	1.7866		1.0940	2.3358	2.9336	2.8638	5.0217	4.7309	4.6978	4.3335
C7	2.3955	1.5136	2.8515	1.0940	1.0907	1.0940		2.8725	2.8739	3.0100	5.0084	5.0544	5.0076	4.5336
H8	4.1935	3.0420	2.4252	2.9318	3.9160	2.3358	2.8725		1.7742	1.0927	3.0734	2.4871	2.5100	2.1589
H9	4.1946	3.0425	2.4252	2.3373	3.9174	2.9336	2.8739	1.7742		1.0927	2.5100	2.4870	3.0734	2.1589
C10	3.9896	2.8572	1.8236	2.8639	4.0996	2.8638	3.0100	1.0927	1.0927		2.1740	2.1560	2.1740	1.5265
H11	5.4349	4.5120	2.9192	4.6996	6.0700	5.0217	5.0084	3.0734	2.5100	2.1740		1.7729	1.7728	1.0933
H12	6.1119	5.0075	3.7048	4.7313	6.1382	4.7309	5.0544	2.4871	2.4870	2.1560	1.7729		1.7729	1.0939
H13	5.4341	4.5117	2.9193	5.0216	6.0691	4.6978	5.0076	2.5100	3.0734	2.1740	1.7728	1.7729		1.0933
C14	5.2367	4.2092	2.7237	4.3341	5.6216	4.3335	4.5336	2.1589	2.1589	1.5265	1.0933	1.0939	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	117.958	O1	C2	C7	123.132
C2	S3	C10	104.366	C2	C7	H4	110.932
C2	C7	H5	107.486	C2	C7	H6	110.928
S3	C2	C7	118.910	S3	C10	H8	109.987
S3	C10	H9	109.987	S3	C10	C14	108.456
H4	C7	H5	109.732	H4	C7	H6	108.033
H5	C7	H6	109.729	H8	C10	H9	108.558
H8	C10	C14	109.924	H9	C10	C14	109.924
C10	C14	H11	111.084	C10	C14	H12	109.623
C10	C14	H13	111.084	H11	C14	H12	108.307
H11	C14	H13	108.346	H12	C14	H13	108.308

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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