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	hartrees
Energy at 0K	-594.608969
Energy at 298.15K	-594.620265
Nuclear repulsion energy	297.795608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3017	70.95
2	A	3021	3005	21.19
3	A	3016	3000	7.40
4	A	3003	2987	24.57
5	A	2984	2968	41.18
6	A	2975	2959	31.89
7	A	2969	2953	14.85
8	A	2966	2950	18.44
9	A	2961	2945	7.79
10	A	2583	2569	10.07
11	A	1478	1470	0.21
12	A	1459	1451	2.37
13	A	1456	1448	0.77
14	A	1449	1441	0.33
15	A	1314	1307	0.32
16	A	1308	1301	1.52
17	A	1294	1287	0.56
18	A	1284	1277	2.39
19	A	1261	1254	0.36
20	A	1236	1229	17.33
21	A	1229	1222	1.75
22	A	1183	1176	8.28
23	A	1166	1159	0.63
24	A	1131	1125	6.17
25	A	1063	1057	0.25
26	A	1008	1003	1.88
27	A	964	959	0.22
28	A	945	940	0.29
29	A	922	917	1.21
30	A	894	889	2.20
31	A	859	854	1.07
32	A	835	830	3.25
33	A	795	791	3.49
34	A	775	770	3.57
35	A	724	720	3.02
36	A	607	603	0.54
37	A	443	441	0.24
38	A	346	345	1.45
39	A	239	238	2.72
40	A	188	187	14.70
41	A	156	155	0.62
42	A	39	38	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.612	1.243	-0.696
H2	-2.267	1.117	1.033
C3	-1.931	0.785	0.037
H4	-2.461	-1.147	-0.931
H5	-2.451	-1.214	0.832
C6	-1.933	-0.783	-0.038
H7	-0.124	-1.462	-1.099
H8	-0.223	-2.102	0.551
C9	-0.430	-1.218	-0.068
H10	-0.204	2.179	0.257
H11	-0.232	1.278	-1.274
C12	-0.454	1.208	-0.196
H13	0.320	0.090	1.510
C14	0.348	0.035	0.410
H15	2.532	1.097	0.458
S16	2.133	-0.078	-0.094

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7670	1.0999	2.4064	2.8973	2.2359	3.6977	4.2957	3.3483	2.7545	2.4495	2.2154	3.8465	3.3828	5.2745	4.9618
H2	1.7670		1.1019	3.0042	2.3476	2.2072	3.9739	3.8440	3.1685	2.4464	3.0797	2.1917	2.8243	2.8973	4.8332	4.6958
C3	1.0999	1.1019		2.2256	2.2134	1.5704	3.0999	3.3943	2.5056	2.2310	2.2019	1.5542	2.7792	2.4282	4.4943	4.1566
H4	2.4064	3.0042	2.2256		1.7643	1.1000	2.3647	2.8496	2.2083	4.1926	3.3119	3.1810	3.9024	3.3300	5.6485	4.7907
H5	2.8973	2.3476	2.2134	1.7643		1.1004	3.0344	2.4153	2.2125	4.1108	3.9457	3.3037	3.1373	3.0940	5.5061	4.8126
C6	2.2359	2.2072	1.5704	1.1000	1.1004		2.2043	2.2383	1.5645	3.4432	2.9442	2.4856	2.8697	2.4639	4.8701	4.1265
H7	3.6977	3.9739	3.0999	2.3647	3.0344	2.2043		1.7729	1.1030	3.8869	2.7481	2.8385	3.0682	2.1776	4.0038	2.8318
H8	4.2957	3.8440	3.3943	2.8496	2.4153	2.2383	1.7729		1.0993	4.2920	3.8418	3.4021	2.4536	2.2168	4.2233	3.1726
C9	3.3483	3.1685	2.5056	2.2083	2.2125	1.5645	1.1030	1.0993		3.4205	2.7792	2.4300	2.1826	1.5504	3.7963	2.8051
H10	2.7545	2.4464	2.2310	4.1926	4.1108	3.4432	3.8869	4.2920	3.4205		1.7770	1.1006	2.4923	2.2195	2.9492	3.2673
H11	2.4495	3.0797	2.2019	3.3119	3.9457	2.9442	2.7481	3.8418	2.7792	1.7770		1.1025	3.0772	2.1721	3.2676	2.9704
C12	2.2154	2.1917	1.5542	3.1810	3.3037	2.4856	2.8385	3.4021	2.4300	1.1006	1.1025		2.1826	1.5453	3.0595	2.8907
H13	3.8465	2.8243	2.7792	3.9024	3.1373	2.8697	3.0682	2.4536	2.1826	2.4923	3.0772	2.1826		1.1017	2.6483	2.4260
C14	3.3828	2.8973	2.4282	3.3300	3.0940	2.4639	2.1776	2.2168	1.5504	2.2195	2.1721	1.5453	1.1017		2.4295	1.8581
H15	5.2745	4.8332	4.4943	5.6485	5.5061	4.8701	4.0038	4.2233	3.7963	2.9492	3.2676	3.0595	2.6483	2.4295		1.3581
S16	4.9618	4.6958	4.1566	4.7907	4.8126	4.1265	2.8318	3.1726	2.8051	3.2673	2.9704	2.8907	2.4260	1.8581	1.3581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.744	H1	C3	C6	112.525
H1	C3	C12	112.031	H2	C3	C6	110.136
H2	C3	C12	110.039	C3	C6	H4	111.698
C3	C6	H5	110.707	C3	C6	C9	106.116
C3	C12	H10	113.253	C3	C12	H11	110.806
C3	C12	C14	103.150	H4	C6	H5	106.605
H4	C6	C9	110.738	H5	C6	C9	111.050
C6	C3	C12	105.405	C6	C9	H7	110.255
C6	C9	H8	113.176	C6	C9	C14	104.559
H7	C9	H8	107.224	H7	C9	C14	109.149
H8	C9	C14	112.454	C9	C14	C12	103.434
C9	C14	H13	109.609	C9	C14	S16	110.441
H10	C12	H11	107.532	H10	C12	C14	112.961
H11	C12	C14	109.098	C12	C14	H13	109.954
C12	C14	S16	115.979	H13	C14	S16	107.325
C14	S16	H15	96.890

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.084
2	H	0.084
3	C	-0.174
4	H	0.087
5	H	0.086
6	C	-0.174
7	H	0.099
8	H	0.090
9	C	-0.172
10	H	0.077
11	H	0.097
12	C	-0.169
13	H	0.086
14	C	0.059
15	H	0.139
16	S	-0.301

	x	y	z	Total
	-1.610	0.697	0.631	1.864
CHELPG
AIM
ESP

	x	y	z
x	12.972	0.151	-0.041
y	0.151	10.069	0.132
z	-0.041	0.132	8.801

<r²>	235.393
(<r²>)^1/2	15.343

All results from a given calculation for C5H10S (Cyclopentanethiol)

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

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)