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	hartrees
Energy at 0K	-593.637212
Energy at 298.15K	-593.648881
HF Energy	-592.692116
Nuclear repulsion energy	301.977805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	2993	70.01
2	A	3201	2982	13.81
3	A	3195	2977	6.67
4	A	3185	2967	21.81
5	A	3156	2940	37.73
6	A	3147	2932	33.11
7	A	3142	2927	31.11
8	A	3136	2921	10.13
9	A	3134	2920	12.62
10	A	2805	2613	14.18
11	A	1577	1469	0.68
12	A	1552	1446	4.74
13	A	1550	1444	3.38
14	A	1538	1433	0.20
15	A	1414	1317	7.16
16	A	1397	1301	0.13
17	A	1383	1288	0.70
18	A	1372	1278	2.25
19	A	1335	1244	2.66
20	A	1325	1234	14.24
21	A	1294	1206	1.75
22	A	1274	1187	4.36
23	A	1237	1153	0.59
24	A	1213	1130	4.11
25	A	1164	1084	1.24
26	A	1095	1020	0.75
27	A	1019	950	0.42
28	A	1011	942	0.44
29	A	992	924	1.71
30	A	975	908	0.23
31	A	922	859	1.92
32	A	914	852	6.11
33	A	858	800	4.01
34	A	842	784	1.02
35	A	771	718	0.60
36	A	638	594	0.27
37	A	476	444	0.27
38	A	382	356	0.66
39	A	259	242	3.99
40	A	202	188	15.75
41	A	170	158	1.42
42	A	27	25	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.568	1.219	-0.708
H2	-2.236	1.128	1.010
C3	-1.902	0.780	0.033
H4	-2.469	-1.148	-0.867
H5	-2.373	-1.181	0.880
C6	-1.906	-0.772	-0.015
H7	-0.144	-1.398	-1.135
H8	-0.206	-2.097	0.479
C9	-0.424	-1.201	-0.099
H10	-0.187	2.149	0.257
H11	-0.214	1.256	-1.262
C12	-0.438	1.191	-0.196
H13	0.292	0.065	1.489
C14	0.347	0.024	0.401
H15	2.436	1.126	0.385
S16	2.101	-0.078	-0.079

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7517	1.0882	2.3746	2.8841	2.2098	3.5927	4.2399	3.2895	2.7322	2.4187	2.1909	3.7860	3.3399	5.1228	4.8859
H2	1.7517		1.0898	2.9594	2.3167	2.1842	3.9192	3.8471	3.1522	2.4104	3.0444	2.1666	2.7840	2.8750	4.7141	4.6314
C3	1.0882	1.0898		2.2024	2.1879	1.5534	3.0331	3.3690	2.4749	2.2055	2.1799	1.5377	2.7283	2.4012	4.3659	4.0949
H4	2.3746	2.9594	2.2024		1.7497	1.0882	2.3541	2.7981	2.1848	4.1643	3.3202	3.1696	3.8264	3.3032	5.5497	4.7589
H5	2.8841	2.3167	2.1879	1.7497		1.0889	3.0127	2.3859	2.1807	4.0318	3.8973	3.2448	3.0038	3.0134	5.3567	4.7063
C6	2.2098	2.1842	1.5534	1.0882	1.0889		2.1799	2.2104	1.5447	3.4004	2.9212	2.4581	2.7913	2.4256	4.7557	4.0668
H7	3.5927	3.9192	3.0331	2.3541	3.0127	2.1799		1.7597	1.0914	3.8101	2.6580	2.7691	3.0353	2.1494	3.9158	2.8094
H8	4.2399	3.8471	3.3690	2.7981	2.3859	2.2104	1.7597		1.0880	4.2512	3.7778	3.3639	2.4371	2.1929	4.1685	3.1159
C9	3.2895	3.1522	2.4749	2.1848	2.1807	1.5447	1.0914	1.0880		3.3767	2.7265	2.3935	2.1529	1.5311	3.7187	2.7633
H10	2.7322	2.4104	2.2055	4.1643	4.0318	3.4004	3.8101	4.2512	3.3767		1.7617	1.0891	2.4678	2.1958	2.8182	3.2099
H11	2.4187	3.0444	2.1799	3.3202	3.8973	2.9212	2.6580	3.7778	2.7265	1.7617		1.0908	3.0400	2.1442	3.1227	2.9215
C12	2.1909	2.1666	1.5377	3.1696	3.2448	2.4581	2.7691	3.3639	2.3935	1.0891	1.0908		2.1540	1.5278	2.9328	2.8401
H13	3.7860	2.7840	2.7283	3.8264	3.0038	2.7913	3.0353	2.4371	2.1529	2.4678	3.0400	2.1540		1.0904	2.6351	2.3983
C14	3.3399	2.8750	2.4012	3.3032	3.0134	2.4256	2.1494	2.1929	1.5311	2.1958	2.1442	1.5278	1.0904		2.3618	1.8207
H15	5.1228	4.7141	4.3659	5.5497	5.3567	4.7557	3.9158	4.1685	3.7187	2.8182	3.1227	2.9328	2.6351	2.3618		1.3331
S16	4.8859	4.6314	4.0949	4.7589	4.7063	4.0668	2.8094	3.1159	2.7633	3.2099	2.9215	2.8401	2.3983	1.8207	1.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.074	H1	C3	C6	112.352
H1	C3	C12	111.956	H2	C3	C6	110.212
H2	C3	C12	109.923	C3	C6	H4	111.759
C3	C6	H5	110.558	C3	C6	C9	106.039
C3	C12	H10	113.091	C3	C12	H11	110.917
C3	C12	C14	103.128	H4	C6	H5	106.966
H4	C6	C9	110.970	H5	C6	C9	110.607
C6	C3	C12	105.352	C6	C9	H7	110.392
C6	C9	H8	113.047	C6	C9	C14	104.111
H7	C9	H8	107.695	H7	C9	C14	108.938
H8	C9	C14	112.605	C9	C14	C12	102.973
C9	C14	H13	109.265	C9	C14	S16	110.766
H10	C12	H11	107.836	H10	C12	C14	113.011
H11	C12	C14	108.791	C12	C14	H13	109.575
C12	C14	S16	115.753	H13	C14	S16	108.317
C14	S16	H15	95.748

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

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

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)