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	hartrees
Energy at 0K	-594.786737
Energy at 298.15K	-594.798152
HF Energy	-594.786737
Nuclear repulsion energy	300.738740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3004	72.17
2	A	3101	2993	19.94
3	A	3095	2987	9.39
4	A	3083	2975	24.20
5	A	3059	2952	40.52
6	A	3051	2944	32.78
7	A	3044	2938	25.65
8	A	3041	2935	13.45
9	A	3037	2931	10.09
10	A	2687	2593	8.54
11	A	1526	1473	0.28
12	A	1505	1452	2.97
13	A	1502	1449	0.89
14	A	1493	1441	0.38
15	A	1352	1305	0.86
16	A	1346	1298	0.95
17	A	1332	1285	0.52
18	A	1322	1276	2.40
19	A	1295	1249	0.30
20	A	1270	1226	17.76
21	A	1262	1218	1.50
22	A	1221	1179	8.22
23	A	1198	1156	0.47
24	A	1161	1120	6.27
25	A	1107	1068	0.52
26	A	1048	1011	1.20
27	A	982	948	0.36
28	A	970	936	0.20
29	A	952	919	2.41
30	A	929	896	1.05
31	A	891	860	1.05
32	A	862	832	4.21
33	A	818	789	4.41
34	A	799	771	2.71
35	A	739	713	2.00
36	A	612	591	0.53
37	A	447	431	0.18
38	A	355	343	1.37
39	A	239	230	3.18
40	A	185	179	16.21
41	A	157	152	0.80
42	A	37	36	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.581	1.219	-0.714
H2	-2.253	1.131	1.011
C3	-1.911	0.780	0.032
H4	-2.479	-1.162	-0.864
H5	-2.380	-1.186	0.889
C6	-1.912	-0.778	-0.011
H7	-0.144	-1.398	-1.140
H8	-0.199	-2.104	0.477
C9	-0.425	-1.203	-0.098
H10	-0.192	2.161	0.251
H11	-0.220	1.261	-1.270
C12	-0.444	1.197	-0.200
H13	0.303	0.069	1.499
C14	0.344	0.029	0.405
H15	2.492	1.096	0.448
S16	2.108	-0.077	-0.084

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7576	1.0934	2.3871	2.8970	2.2192	3.6011	4.2584	3.3003	2.7433	2.4261	2.1981	3.8121	3.3501	5.2059	4.9051
H2	1.7576		1.0950	2.9702	2.3243	2.1919	3.9339	3.8696	3.1659	2.4262	3.0588	2.1780	2.8108	2.8862	4.7790	4.6563
C3	1.0934	1.0950		2.2124	2.1962	1.5585	3.0404	3.3842	2.4822	2.2162	2.1880	1.5430	2.7498	2.4068	4.4347	4.1116
H4	2.3871	2.9702	2.2124		1.7557	1.0934	2.3631	2.8080	2.1926	4.1850	3.3370	3.1850	3.8514	3.3160	5.6151	4.7775
H5	2.8970	2.3243	2.1962	1.7557		1.0940	3.0274	2.4024	2.1910	4.0500	3.9140	3.2580	3.0246	3.0225	5.3988	4.7251
C6	2.2192	2.1919	1.5585	1.0934	1.0940		2.1879	2.2213	1.5496	3.4152	2.9332	2.4676	2.8111	2.4320	4.8083	4.0815
H7	3.6011	3.9339	3.0404	2.3631	3.0274	2.1879		1.7658	1.0967	3.8222	2.6632	2.7765	3.0522	2.1592	3.9615	2.8164
H8	4.2584	3.8696	3.3842	2.8080	2.4024	2.2213	1.7658		1.0929	4.2716	3.7918	3.3786	2.4532	2.2024	4.1815	3.1222
C9	3.3003	3.1659	2.4822	2.1926	2.1910	1.5496	1.0967	1.0929		3.3904	2.7360	2.4020	2.1673	1.5368	3.7539	2.7719
H10	2.7433	2.4262	2.2162	4.1850	4.0500	3.4152	3.8222	4.2716	3.3904		1.7685	1.0941	2.4856	2.2043	2.8948	3.2270
H11	2.4261	3.0588	2.1880	3.3370	3.9140	2.9332	2.6632	3.7918	2.7360	1.7685		1.0960	3.0595	2.1546	3.2150	2.9351
C12	2.1981	2.1780	1.5430	3.1850	3.2580	2.4676	2.7765	3.3786	2.4020	1.0941	1.0960		2.1709	1.5331	3.0084	2.8544
H13	3.8121	2.8108	2.7498	3.8514	3.0246	2.8111	3.0522	2.4532	2.1673	2.4856	3.0595	2.1709		1.0952	2.6364	2.4054
C14	3.3501	2.8862	2.4068	3.3160	3.0225	2.4320	2.1592	2.2024	1.5368	2.2043	2.1546	1.5331	1.0952		2.3989	1.8335
H15	5.2059	4.7790	4.4347	5.6151	5.3988	4.8083	3.9615	4.1815	3.7539	2.8948	3.2150	3.0084	2.6364	2.3989		1.3441
S16	4.9051	4.6563	4.1116	4.7775	4.7251	4.0815	2.8164	3.1222	2.7719	3.2270	2.9351	2.8544	2.4054	1.8335	1.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.867	H1	C3	C6	112.435
H1	C3	C12	111.841	H2	C3	C6	110.164
H2	C3	C12	110.147	C3	C6	H4	111.888
C3	C6	H5	110.559	C3	C6	C9	106.000
C3	C12	H10	113.264	C3	C12	H11	110.883
C3	C12	C14	102.964	H4	C6	H5	106.763
H4	C6	C9	110.930	H5	C6	C9	110.765
C6	C3	C12	105.428	C6	C9	H7	110.365
C6	C9	H8	113.275	C6	C9	C14	103.992
H7	C9	H8	107.498	H7	C9	C14	109.003
H8	C9	C14	112.663	C9	C14	C12	102.969
C9	C14	H13	109.723	C9	C14	S16	110.353
H10	C12	H11	107.712	H10	C12	C14	113.016
H11	C12	C14	108.940	C12	C14	H13	110.258
C12	C14	S16	115.673	H13	C14	S16	107.751
C14	S16	H15	96.831

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)