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	hartrees
Energy at 0K	-593.762743
Energy at 298.15K	-593.774392
HF Energy	-592.727272
Nuclear repulsion energy	302.382647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3003	57.05
2	A	3157	2990	11.47
3	A	3151	2984	3.43
4	A	3140	2974	15.77
5	A	3108	2943	37.21
6	A	3096	2932	36.35
7	A	3095	2931	21.71
8	A	3087	2924	11.48
9	A	3085	2922	5.47
10	A	2675	2534	10.84
11	A	1560	1478	1.73
12	A	1537	1456	9.07
13	A	1533	1452	5.28
14	A	1522	1442	1.79
15	A	1386	1313	11.67
16	A	1373	1300	0.64
17	A	1362	1290	0.26
18	A	1354	1282	2.25
19	A	1319	1249	10.60
20	A	1309	1239	4.88
21	A	1283	1215	2.49
22	A	1260	1193	4.75
23	A	1226	1161	0.99
24	A	1206	1142	4.55
25	A	1151	1090	0.74
26	A	1090	1032	0.99
27	A	1018	964	0.38
28	A	1004	950	0.12
29	A	987	935	3.53
30	A	969	918	0.05
31	A	920	872	1.99
32	A	896	848	5.90
33	A	850	805	4.65
34	A	833	789	1.15
35	A	765	724	1.10
36	A	626	593	0.55
37	A	477	451	0.70
38	A	383	362	0.68
39	A	253	240	3.59
40	A	190	180	22.89
41	A	175	166	0.28
42	A	43	40	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.224	-0.687
H2	-2.215	1.125	1.029
C3	-1.897	0.779	0.041
H4	-2.467	-1.145	-0.870
H5	-2.373	-1.188	0.882
C6	-1.902	-0.772	-0.013
H7	-0.139	-1.390	-1.139
H8	-0.197	-2.097	0.479
C9	-0.421	-1.196	-0.098
H10	-0.180	2.156	0.224
H11	-0.222	1.229	-1.283
C12	-0.439	1.185	-0.210
H13	0.286	0.075	1.492
C14	0.347	0.029	0.398
H15	2.469	1.095	0.462
S16	2.093	-0.077	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7577	1.0928	2.3782	2.8846	2.2131	3.6046	4.2503	3.2961	2.7311	2.4320	2.1943	3.7795	3.3430	5.1799	4.8888
H2	1.7577		1.0940	2.9707	2.3232	2.1868	3.9157	3.8411	3.1424	2.4189	3.0537	2.1662	2.7516	2.8570	4.7177	4.6082
C3	1.0928	1.0940		2.2039	2.1916	1.5522	3.0311	3.3695	2.4698	2.2088	2.1818	1.5348	2.7145	2.3934	4.3978	4.0832
H4	2.3782	2.9707	2.2039		1.7554	1.0927	2.3561	2.8072	2.1878	4.1624	3.2930	3.1593	3.8274	3.3028	5.5819	4.7499
H5	2.8846	2.3232	2.1916	1.7554		1.0931	3.0192	2.3927	2.1844	4.0532	3.8927	3.2509	3.0068	3.0194	5.3699	4.7026
C6	2.2131	2.1868	1.5522	1.0927	1.0931		2.1815	2.2147	1.5432	3.4056	2.9051	2.4523	2.7876	2.4231	4.7770	4.0564
H7	3.6046	3.9157	3.0311	2.3561	3.0192	2.1815		1.7664	1.0958	3.7994	2.6240	2.7543	3.0409	2.1478	3.9423	2.7977
H8	4.2503	3.8411	3.3695	2.8072	2.3927	2.2147	1.7664		1.0928	4.2611	3.7634	3.3626	2.4445	2.1960	4.1588	3.1049
C9	3.2961	3.1424	2.4698	2.1878	2.1844	1.5432	1.0958	1.0928		3.3765	2.7061	2.3843	2.1546	1.5288	3.7302	2.7523
H10	2.7311	2.4189	2.2088	4.1624	4.0532	3.4056	3.7994	4.2611	3.3765		1.7695	1.0943	2.4818	2.1989	2.8639	3.2016
H11	2.4320	3.0537	2.1818	3.2930	3.8927	2.9051	2.6240	3.7634	2.7061	1.7695		1.0952	3.0475	2.1423	3.2101	2.9171
C12	2.1943	2.1662	1.5348	3.1593	3.2509	2.4523	2.7543	3.3626	2.3843	1.0943	1.0952		2.1576	1.5249	2.9857	2.8322
H13	3.7795	2.7516	2.7145	3.8274	3.0068	2.7876	3.0409	2.4445	2.1546	2.4818	3.0475	2.1576		1.0961	2.6199	2.4007
C14	3.3430	2.8570	2.3934	3.3028	3.0194	2.4231	2.1478	2.1960	1.5288	2.1989	2.1423	1.5249	1.0961		2.3752	1.8139
H15	5.1799	4.7177	4.3978	5.5819	5.3699	4.7770	3.9423	4.1588	3.7302	2.8639	3.2101	2.9857	2.6199	2.3752		1.3453
S16	4.8888	4.6082	4.0832	4.7499	4.7026	4.0564	2.7977	3.1049	2.7523	3.2016	2.9171	2.8322	2.4007	1.8139	1.3453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.982	H1	C3	C6	112.426
H1	C3	C12	112.158	H2	C3	C6	110.257
H2	C3	C12	109.848	C3	C6	H4	111.696
C3	C6	H5	110.698	C3	C6	C9	105.859
C3	C12	H10	113.246	C3	C12	H11	111.007
C3	C12	C14	102.931	H4	C6	H5	106.856
H4	C6	C9	111.043	H5	C6	C9	110.755
C6	C3	C12	105.199	C6	C9	H7	110.363
C6	C9	H8	113.204	C6	C9	C14	104.143
H7	C9	H8	107.624	H7	C9	C14	108.720
H8	C9	C14	112.722	C9	C14	C12	102.665
C9	C14	H13	109.225	C9	C14	S16	110.560
H10	C12	H11	107.837	H10	C12	C14	113.153
H11	C12	C14	108.582	C12	C14	H13	109.727
C12	C14	S16	115.781	H13	C14	S16	108.652
C14	S16	H15	96.371

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2=FULL/6-311G*

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 C5H10S (Cyclopentanethiol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)