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	hartrees
Energy at 0K	-594.294216
Energy at 298.15K	-594.305542
Nuclear repulsion energy	299.299872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3023	59.37
2	A	3048	3013	17.45
3	A	3041	3006	6.70
4	A	3030	2995	20.22
5	A	3003	2969	47.62
6	A	2991	2957	34.70
7	A	2990	2956	23.82
8	A	2982	2948	18.91
9	A	2977	2943	3.46
10	A	2621	2591	13.16
11	A	1473	1456	1.20
12	A	1450	1434	6.80
13	A	1446	1429	4.31
14	A	1437	1420	0.64
15	A	1307	1292	6.01
16	A	1299	1284	1.11
17	A	1286	1271	1.08
18	A	1282	1267	1.78
19	A	1249	1235	0.34
20	A	1235	1221	13.72
21	A	1217	1203	2.59
22	A	1189	1175	6.80
23	A	1160	1146	0.67
24	A	1133	1120	4.36
25	A	1086	1074	0.24
26	A	1031	1019	1.27
27	A	963	952	0.72
28	A	953	942	0.13
29	A	938	927	3.43
30	A	913	902	0.84
31	A	875	865	1.93
32	A	843	833	4.91
33	A	800	791	5.28
34	A	789	780	2.62
35	A	726	718	1.94
36	A	606	599	0.57
37	A	448	443	0.43
38	A	357	353	1.23
39	A	240	237	2.81
40	A	176	174	17.21
41	A	161	159	1.76
42	A	42	41	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.592	1.226	-0.723
H2	-2.267	1.139	1.014
C3	-1.919	0.783	0.029
H4	-2.491	-1.168	-0.871
H5	-2.395	-1.191	0.894
C6	-1.920	-0.779	-0.012
H7	-0.144	-1.406	-1.146
H8	-0.202	-2.115	0.486
C9	-0.429	-1.207	-0.096
H10	-0.193	2.171	0.260
H11	-0.217	1.268	-1.275
C12	-0.447	1.200	-0.197
H13	0.300	0.068	1.507
C14	0.345	0.028	0.403
H15	2.497	1.115	0.444
S16	2.121	-0.078	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7699	1.1022	2.4004	2.9150	2.2311	3.6189	4.2812	3.3145	2.7590	2.4381	2.2081	3.8311	3.3661	5.2219	4.9309
H2	1.7699		1.1038	2.9878	2.3370	2.2032	3.9561	3.8896	3.1800	2.4362	3.0760	2.1868	2.8249	2.9039	4.7982	4.6843
C3	1.1022	1.1038		2.2234	2.2073	1.5629	3.0534	3.3987	2.4887	2.2267	2.1985	1.5461	2.7604	2.4161	4.4479	4.1321
H4	2.4004	2.9878	2.2234		1.7679	1.1022	2.3747	2.8240	2.2028	4.2079	3.3562	3.1993	3.8697	3.3313	5.6411	4.8034
H5	2.9150	2.3370	2.2073	1.7679		1.1028	3.0451	2.4141	2.2011	4.0689	3.9365	3.2711	3.0377	3.0392	5.4276	4.7530
C6	2.2311	2.2032	1.5629	1.1022	1.1028		2.1981	2.2319	1.5530	3.4294	2.9472	2.4737	2.8206	2.4404	4.8280	4.1018
H7	3.6189	3.9561	3.0534	2.3747	3.0451	2.1981		1.7792	1.1057	3.8439	2.6781	2.7898	3.0674	2.1667	3.9827	2.8317
H8	4.2812	3.8896	3.3987	2.8240	2.4141	2.2319	1.7792		1.1019	4.2915	3.8132	3.3926	2.4619	2.2126	4.2097	3.1415
C9	3.3145	3.1800	2.4887	2.2028	2.2011	1.5530	1.1057	1.1019		3.4046	2.7492	2.4085	2.1745	1.5405	3.7747	2.7887
H10	2.7590	2.4362	2.2267	4.2079	4.0689	3.4294	3.8439	4.2915	3.4046		1.7818	1.1031	2.4941	2.2147	2.8957	3.2453
H11	2.4381	3.0760	2.1985	3.3562	3.9365	2.9472	2.6781	3.8132	2.7492	1.7818		1.1051	3.0740	2.1616	3.2165	2.9486
C12	2.2081	2.1868	1.5461	3.1993	3.2711	2.4737	2.7898	3.3926	2.4085	1.1031	1.1051		2.1777	1.5369	3.0144	2.8705
H13	3.8311	2.8249	2.7604	3.8697	3.0377	2.8206	3.0674	2.4619	2.1745	2.4941	3.0740	2.1777		1.1056	2.6560	2.4231
C14	3.3661	2.9039	2.4161	3.3313	3.0392	2.4404	2.1667	2.2126	1.5405	2.2147	2.1616	1.5369	1.1056		2.4115	1.8444
H15	5.2219	4.7982	4.4479	5.6411	5.4276	4.8280	3.9827	4.2097	3.7747	2.8957	3.2165	3.0144	2.6560	2.4115		1.3587
S16	4.9309	4.6843	4.1321	4.8034	4.7530	4.1018	2.8317	3.1415	2.7887	3.2453	2.9486	2.8705	2.4231	1.8444	1.3587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.698	H1	C3	C6	112.534
H1	C3	C12	111.882	H2	C3	C6	110.233
H2	C3	C12	110.103	C3	C6	H4	111.918
C3	C6	H5	110.610	C3	C6	C9	106.014
C3	C12	H10	113.330	C3	C12	H11	110.945
C3	C12	C14	103.197	H4	C6	H5	106.590
H4	C6	C9	110.976	H5	C6	C9	110.803
C6	C3	C12	105.436	C6	C9	H7	110.401
C6	C9	H8	113.329	C6	C9	C14	104.161
H7	C9	H8	107.407	H7	C9	C14	108.823
H8	C9	C14	112.669	C9	C14	C12	103.010
C9	C14	H13	109.429	C9	C14	S16	110.627
H10	C12	H11	107.585	H10	C12	C14	113.019
H11	C12	C14	108.704	C12	C14	H13	109.925
C12	C14	S16	115.897	H13	C14	S16	107.806
C14	S16	H15	96.500

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.170
2	H	0.173
3	C	-0.376
4	H	0.171
5	H	0.173
6	C	-0.348
7	H	0.185
8	H	0.178
9	C	-0.378
10	H	0.167
11	H	0.190
12	C	-0.405
13	H	0.206
14	C	-0.125
15	H	0.074
16	S	-0.054

	x	y	z	Total
	-1.607	0.788	0.663	1.909
CHELPG
AIM
ESP

	x	y	z
x	14.160	0.064	-0.048
y	0.064	11.257	-0.055
z	-0.048	-0.055	9.978

<r²>	233.545
(<r²>)^1/2	15.282

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)