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	hartrees
Energy at 0K	-53.026964
Energy at 298.15K	-53.035487
HF Energy	-52.238832
Nuclear repulsion energy	123.827426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3058	8.67
2	A	3208	3046	52.27
3	A	3205	3043	0.06
4	A	3190	3029	24.64
5	A	3188	3027	0.16
6	A	3117	2960	26.45
7	A	3097	2940	5.04
8	A	3092	2936	28.16
9	A	1731	1643	246.50
10	A	1527	1450	3.35
11	A	1516	1440	12.15
12	A	1511	1434	0.19
13	A	1508	1431	14.17
14	A	1492	1417	22.28
15	A	1447	1374	6.48
16	A	1421	1349	21.43
17	A	1338	1270	28.70
18	A	1299	1233	0.11
19	A	1180	1120	165.49
20	A	1101	1046	5.36
21	A	1075	1021	0.43
22	A	1050	997	1.24
23	A	1021	970	2.99
24	A	973	924	40.13
25	A	813	771	6.39
26	A	729	692	0.87
27	A	657	623	61.94
28	A	512	486	1.94
29	A	453	430	3.27
30	A	379	360	1.67
31	A	315	299	0.94
32	A	262	249	0.06
33	A	176	167	0.01
34	A	169	160	1.03
35	A	79	75	0.52
36	A	64	61	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	2.387	-0.974	0.000
C2	1.398	-0.231	-0.000
S3	-0.239	-0.990	-0.000
H4	1.020	1.723	-0.893
H5	2.578	1.555	-0.001
H6	1.022	1.723	0.894
C7	1.508	1.299	0.000
H8	-1.244	1.050	0.897
H9	-1.245	1.049	-0.899
C10	-1.407	0.430	-0.000
H11	-3.032	-0.748	-0.895
H12	-3.566	0.708	0.000
H13	-3.031	-0.747	0.896
C14	-2.847	-0.130	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2364	2.6261	3.1524	2.5354	3.1517	2.4364	4.2527	4.2531	4.0453	5.4969	6.1860	5.4966	5.3011
C2	1.2364		1.8044	2.1817	2.1404	2.1816	1.5337	3.0708	3.0713	2.8821	4.5491	5.0524	4.5488	4.2461
S3	2.6261	1.8044		3.1212	3.7960	3.1219	2.8786	2.4444	2.4445	1.8387	2.9426	3.7351	2.9426	2.7455
H4	3.1524	2.1817	3.1212		1.8032	1.7872	1.1024	2.9643	2.3632	2.8909	4.7462	4.7815	5.0714	4.3801
H5	2.5354	2.1404	3.7960	1.8032		1.8032	1.1008	3.9588	3.9594	4.1404	6.1298	6.2023	6.1294	5.6804
H6	3.1517	2.1816	3.1219	1.7872	1.8032		1.1024	2.3638	2.9674	2.8926	5.0732	4.7831	4.7464	4.3814
C7	2.4364	1.5337	2.8786	1.1024	1.1008	1.1024		2.9051	2.9061	3.0408	5.0592	5.1079	5.0587	4.5826
H8	4.2527	3.0708	2.4444	2.9643	3.9588	2.3638	2.9051		1.7963	1.1027	3.1048	2.5126	2.5344	2.1829
H9	4.2531	3.0713	2.4445	2.3632	3.9594	2.9674	2.9061	1.7963		1.1027	2.5345	2.5126	3.1048	2.1829
C10	4.0453	2.8821	1.8387	2.8909	4.1404	2.8926	3.0408	1.1027	1.1027		2.1978	2.1771	2.1978	1.5452
H11	5.4969	4.5491	2.9426	4.7462	6.1298	5.0732	5.0592	3.1048	2.5345	2.1978		1.7904	1.7908	1.1032
H12	6.1860	5.0524	3.7351	4.7815	6.2023	4.7831	5.1079	2.5126	2.5126	2.1771	1.7904		1.7905	1.1046
H13	5.4966	4.5488	2.9426	5.0714	6.1294	4.7464	5.0587	2.5344	3.1048	2.1978	1.7908	1.7905		1.1032
C14	5.3011	4.2461	2.7455	4.3801	5.6804	4.3814	4.5826	2.1829	2.1829	1.5452	1.1032	1.1046	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.246	O1	C2	C7	122.816
C2	S3	C10	104.573	C2	C7	H4	110.647
C2	C7	H5	107.538	C2	C7	H6	110.635
S3	C2	C7	118.938	S3	C10	H8	109.879
S3	C10	H9	109.879	S3	C10	C14	108.145
H4	C7	H5	109.860	H4	C7	H6	108.305
H5	C7	H6	109.856	H8	C10	H9	109.077
H8	C10	C14	109.925	H9	C10	C14	109.925
C10	C14	H11	111.066	C10	C14	H12	109.366
C10	C14	H13	111.066	H11	C14	H12	108.380
H11	C14	H13	108.502	H12	C14	H13	108.381

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)