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	hartrees
Energy at 0K	-592.556736
Energy at 298.15K	-592.568597
Nuclear repulsion energy	299.263532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	2965	87.61
2	A	3267	2950	30.29
3	A	3264	2947	14.80
4	A	3246	2931	2.29
5	A	3242	2927	24.87
6	A	3224	2911	36.91
7	A	3212	2900	40.42
8	A	3210	2899	34.30
9	A	3203	2892	14.57
10	A	2677	2418	49.03
11	A	1678	1515	1.01
12	A	1659	1498	8.77
13	A	1656	1496	5.03
14	A	1648	1488	0.96
15	A	1512	1365	9.10
16	A	1501	1355	0.50
17	A	1482	1338	0.24
18	A	1464	1321	2.32
19	A	1457	1316	1.44
20	A	1414	1277	23.70
21	A	1397	1261	2.42
22	A	1361	1229	8.14
23	A	1336	1207	1.70
24	A	1300	1173	7.22
25	A	1211	1094	1.28
26	A	1143	1032	2.92
27	A	1103	996	0.84
28	A	1073	969	0.45
29	A	1030	930	1.08
30	A	1002	904	2.83
31	A	948	856	4.43
32	A	928	838	8.38
33	A	888	802	3.51
34	A	874	789	9.70
35	A	803	725	8.09
36	A	694	627	0.57
37	A	497	449	0.06
38	A	383	346	3.98
39	A	263	237	3.42
40	A	191	173	32.05
41	A	165	149	1.26
42	A	42	38	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.566	1.215	-0.740
H2	-2.286	1.132	0.977
C3	-1.924	0.783	0.016
H4	-2.467	-1.144	-0.891
H5	-2.422	-1.177	0.848
C6	-1.929	-0.772	-0.028
H7	-0.148	-1.438	-1.091
H8	-0.243	-2.084	0.530
C9	-0.443	-1.208	-0.073
H10	-0.216	2.144	0.296
H11	-0.215	1.291	-1.233
C12	-0.452	1.200	-0.178
H13	0.312	0.068	1.496
C14	0.325	0.024	0.415
H15	2.574	1.062	0.492
S16	2.138	-0.077	-0.100

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7416	1.0827	2.3666	2.8749	2.2055	3.6074	4.2299	3.2900	2.7316	2.4029	2.1878	3.8206	3.3335	5.2882	4.9202
H2	1.7416		1.0843	2.9503	2.3166	2.1829	3.9315	3.8362	3.1586	2.4031	3.0323	2.1690	2.8549	2.8916	4.8853	4.7111
C3	1.0827	1.0843		2.1983	2.1862	1.5558	3.0518	3.3622	2.4827	2.2021	2.1764	1.5423	2.7741	2.4065	4.5318	4.1533
H4	2.3666	2.9503	2.1983		1.7397	1.0827	2.3461	2.8007	2.1832	4.1584	3.3340	3.1722	3.8583	3.2963	5.6740	4.7928
H5	2.8749	2.3166	2.1862	1.7397		1.0833	2.9998	2.3809	2.1824	4.0251	3.9097	3.2530	3.0727	3.0288	5.4866	4.7854
C6	2.2055	2.1829	1.5558	1.0827	1.0833		2.1785	2.2072	1.5487	3.3982	2.9401	2.4685	2.8370	2.4313	4.8904	4.1267
H7	3.6074	3.9315	3.0518	2.3461	2.9998	2.1785		1.7472	1.0845	3.8424	2.7336	2.8078	3.0285	2.1521	4.0209	2.8394
H8	4.2299	3.8362	3.3622	2.8007	2.3809	2.2072	1.7472		1.0818	4.2347	3.8072	3.3654	2.4234	2.1863	4.2239	3.1776
C9	3.2900	3.1586	2.4827	2.1832	2.1824	1.5487	1.0845	1.0818		3.3806	2.7644	2.4102	2.1591	1.5325	3.8188	2.8189
H10	2.7316	2.4031	2.2021	4.1584	4.0251	3.3982	3.8424	4.2347	3.3806		1.7508	1.0832	2.4551	2.1912	2.9989	3.2602
H11	2.4029	3.0323	2.1764	3.3340	3.9097	2.9401	2.7336	3.8072	2.7644	1.7508		1.0841	3.0359	2.1476	3.2874	2.9482
C12	2.1878	2.1690	1.5423	3.1722	3.2530	2.4685	2.8078	3.3654	2.4102	1.0832	1.0841		2.1600	1.5288	3.1024	2.8882
H13	3.8206	2.8549	2.7741	3.8583	3.0727	2.8370	3.0285	2.4234	2.1591	2.4551	3.0359	2.1600		1.0814	2.6679	2.4294
C14	3.3335	2.8916	2.4065	3.2963	3.0288	2.4313	2.1521	2.1863	1.5325	2.1912	2.1476	1.5288	1.0814		2.4787	1.8875
H15	5.2882	4.8853	4.5318	5.6740	5.4866	4.8904	4.0209	4.2239	3.8188	2.9989	3.2874	3.1024	2.6679	2.4787		1.3553
S16	4.9202	4.7111	4.1533	4.7928	4.7854	4.1267	2.8394	3.1776	2.8189	3.2602	2.9482	2.8882	2.4294	1.8875	1.3553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.964	H1	C3	C6	112.170
H1	C3	C12	111.717	H2	C3	C6	110.267
H2	C3	C12	110.116	C3	C6	H4	111.588
C3	C6	H5	110.583	C3	C6	C9	106.200
C3	C12	H10	112.849	C3	C12	H11	110.710
C3	C12	C14	103.178	H4	C6	H5	106.865
H4	C6	C9	110.881	H5	C6	C9	110.784
C6	C3	C12	105.648	C6	C9	H7	110.407
C6	C9	H8	112.884	C6	C9	C14	104.196
H7	C9	H8	107.526	H7	C9	C14	109.453
H8	C9	C14	112.360	C9	C14	C12	103.872
C9	C14	H13	110.192	C9	C14	S16	110.596
H10	C12	H11	107.764	H10	C12	C14	112.934
H11	C12	C14	109.368	C12	C14	H13	110.518
C12	C14	S16	115.025	H13	C14	S16	106.653
C14	S16	H15	98.365

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	H	0.170	-0.009
2	H	0.164	-0.026
3	C	-0.321	0.079
4	H	0.169	0.011
5	H	0.166	0.018
6	C	-0.319	-0.083
7	H	0.182	0.040
8	H	0.179	-0.008
9	C	-0.298	0.062
10	H	0.165	-0.011
11	H	0.182	-0.014
12	C	-0.288	0.021
13	H	0.204	0.016
14	C	-0.436	0.156
15	H	0.037	0.225
16	S	0.045	-0.477

	x	y	z	Total
	-1.994	1.009	0.917	2.415
CHELPG	-1.922	0.963	0.935	2.344
AIM
ESP

	x	y	z
x	11.688	0.382	-0.119
y	0.382	8.921	0.359
z	-0.119	0.359	7.795

<r²>	235.090
(<r²>)^1/2	15.333

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)