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	hartrees
Energy at 0K	-625.139863
Energy at 298.15K	-625.148284
HF Energy	-625.139863
Nuclear repulsion energy	289.594483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3047	1.77
2	A	3090	3034	9.95
3	A	3074	3018	6.73
4	A	3064	3009	0.05
5	A	3059	3004	1.11
6	A	3009	2955	13.24
7	A	2994	2939	9.15
8	A	2990	2936	0.11
9	A	1774	1742	221.43
10	A	1502	1475	9.83
11	A	1493	1466	19.39
12	A	1475	1448	26.08
13	A	1461	1435	0.38
14	A	1439	1413	37.32
15	A	1406	1380	22.15
16	A	1371	1347	47.12
17	A	1268	1245	18.23
18	A	1264	1241	0.29
19	A	1107	1087	147.74
20	A	1072	1052	7.37
21	A	1029	1010	2.27
22	A	1024	1006	6.98
23	A	1005	987	13.68
24	A	937	920	40.70
25	A	789	775	12.26
26	A	659	647	0.03
27	A	583	572	74.25
28	A	519	509	0.28
29	A	415	407	5.92
30	A	354	347	0.16
31	A	307	301	2.83
32	A	260	256	0.04
33	A	207	204	1.08
34	A	163	160	0.75
35	A	92	90	0.13
36	A	61	60	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-2.085	-0.933	-0.001
C2	-1.153	-0.115	-0.001
S3	0.193	-0.585	0.001
H4	-1.083	1.788	0.890
H5	-2.578	1.412	-0.001
H6	-1.080	1.791	-0.888
C7	-1.490	1.301	0.002
H8	1.107	1.169	-0.894
H9	1.106	1.166	0.894
C10	1.215	0.545	-0.002
H11	2.765	-0.670	0.892
H12	3.370	0.755	0.000
H13	2.768	-0.668	-0.891
C14	2.630	-0.051	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2396	2.3039	3.0328	2.3955	3.0352	2.3116	3.9239	3.9223	3.6153	4.9385	5.7098	4.9406	4.7960
C2	1.2396		1.4256	2.1018	2.0883	2.1037	1.4555	2.7481	2.7463	2.4582	4.0567	4.6060	4.0586	3.7831
S3	2.3039	1.4256		2.8371	3.4154	2.8387	2.5276	2.1709	2.1675	1.5237	2.7237	3.4483	2.7265	2.4947
H4	3.0328	2.1018	2.8371		1.7801	1.7782	1.0912	2.8914	2.2753	2.7610	4.5662	4.6575	4.9023	4.2377
H5	2.3955	2.0883	3.4154	1.7801		1.7818	1.0940	3.7991	3.7985	3.8908	5.8034	5.9843	5.8047	5.4091
H6	3.0352	2.1037	2.8387	1.7782	1.7818		1.0953	2.2738	2.8887	2.7581	4.9005	4.6552	4.5666	4.2363
C7	2.3116	1.4555	2.5276	1.0912	1.0940	1.0953		2.7496	2.7475	2.8084	4.7730	4.8904	4.7749	4.3354
H8	3.9239	2.7481	2.1709	2.8914	3.7991	2.2738	2.7496		1.7877	1.0938	3.0533	2.4687	2.4764	2.1464
H9	3.9223	2.7463	2.1675	2.2753	3.7985	2.8887	2.7475	1.7877		1.0960	2.4751	2.4692	3.0518	2.1455
C10	3.6153	2.4582	1.5237	2.7610	3.8908	2.7581	2.8084	1.0938	1.0960		2.1630	2.1653	2.1614	1.5349
H11	4.9385	4.0567	2.7237	4.5662	5.8034	4.9005	4.7730	3.0533	2.4751	2.1630		1.7865	1.7837	1.0943
H12	5.7098	4.6060	3.4483	4.6575	5.9843	4.6552	4.8904	2.4687	2.4692	2.1653	1.7865		1.7833	1.0942
H13	4.9406	4.0586	2.7265	4.9023	5.8047	4.5666	4.7749	2.4764	3.0518	2.1614	1.7837	1.7833		1.0928
C14	4.7960	3.7831	2.4947	4.2377	5.4091	4.2363	4.3354	2.1464	2.1455	1.5349	1.0943	1.0942	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	119.467	O1	C2	C7	117.898
C2	S3	C10	112.871	C2	C7	H4	110.428
C2	C7	H5	109.169	C2	C7	H6	110.330
S3	C2	C7	122.635	S3	C10	H8	111.007
S3	C10	H9	110.596	S3	C10	C14	109.298
H4	C7	H5	109.099	H4	C7	H6	108.834
H5	C7	H6	108.953	H8	C10	H9	109.444
H8	C10	C14	108.305	H9	C10	C14	108.114
C10	C14	H11	109.569	C10	C14	H12	109.757
C10	C14	H13	109.533	H11	C14	H12	109.429
H11	C14	H13	109.284	H12	C14	H13	109.254

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

using model chemistry: SVWN/3-21G

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: SVWN/3-21G

States and conformations

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