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	hartrees
Energy at 0K	-43.197005
Energy at 298.15K	-43.208852
Nuclear repulsion energy	135.440076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2969	209.54
2	A	3289	2953	30.38
3	A	3284	2949	6.80
4	A	3262	2929	25.08
5	A	3258	2925	13.92
6	A	3253	2921	48.52
7	A	3237	2907	107.33
8	A	3235	2905	62.18
9	A	3225	2896	8.39
10	A	2889	2594	24.19
11	A	1657	1488	0.21
12	A	1633	1466	1.12
13	A	1629	1463	3.20
14	A	1613	1448	0.23
15	A	1498	1345	4.58
16	A	1481	1330	0.45
17	A	1466	1316	0.78
18	A	1453	1305	3.98
19	A	1409	1265	0.93
20	A	1391	1249	25.51
21	A	1376	1235	1.70
22	A	1346	1209	4.01
23	A	1297	1165	0.76
24	A	1273	1143	6.17
25	A	1209	1086	1.58
26	A	1131	1015	0.81
27	A	1060	952	0.31
28	A	1040	934	0.37
29	A	1020	916	2.89
30	A	999	897	0.95
31	A	956	859	9.09
32	A	950	853	1.24
33	A	883	793	4.86
34	A	857	770	3.69
35	A	792	711	2.01
36	A	656	589	0.32
37	A	488	438	0.05
38	A	389	350	1.94
39	A	264	237	4.23
40	A	219	197	23.31
41	A	177	159	0.68
42	A	44	39	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.219	1.310	-0.633
H2	-1.805	1.164	1.065
C3	-1.536	0.826	0.064
H4	-2.175	-1.065	-0.882
H5	-2.108	-1.138	0.866
C6	-1.608	-0.732	-0.013
H7	0.127	-1.471	-1.125
H8	0.049	-2.114	0.510
C9	-0.134	-1.227	-0.094
H10	0.243	2.135	0.202
H11	0.124	1.222	-1.302
C12	-0.059	1.180	-0.228
H13	0.684	0.042	1.458
C14	0.702	-0.016	0.371
H15	2.918	0.936	0.389
S16	2.449	-0.191	-0.158

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7538	1.0894	2.3886	2.8729	2.2199	3.6718	4.2637	3.3281	2.7277	2.4391	2.2020	3.7962	3.3622	5.2517	4.9270
H2	1.7538		1.0910	2.9830	2.3309	2.1904	3.9335	3.8070	3.1391	2.4256	3.0545	2.1729	2.7588	2.8573	4.7771	4.6295
C3	1.0894	1.0910		2.2086	2.1974	1.5613	3.0743	3.3697	2.4907	2.2131	2.1857	1.5463	2.7363	2.4111	4.4673	4.1186
H4	2.3886	2.9830	2.2086		1.7508	1.0895	2.3497	2.8261	2.1936	4.1546	3.2694	3.1531	3.8568	3.3087	5.6176	4.7610
H5	2.8729	2.3309	2.1974	1.7508		1.0899	3.0109	2.3938	2.1964	4.0844	3.9050	3.2810	3.0882	3.0659	5.4580	4.7653
C6	2.2199	2.1904	1.5613	1.0895	1.0899		2.1887	2.2206	1.5568	3.4194	2.9114	2.4695	2.8315	2.4489	4.8404	4.0953
H7	3.6718	3.9335	3.0743	2.3497	3.0109	2.1887		1.7588	1.0908	3.8440	2.6982	2.8041	3.0445	2.1641	3.9844	2.8221
H8	4.2637	3.8070	3.3697	2.8261	2.3938	2.2206	1.7588		1.0890	4.2647	3.7967	3.3768	2.4387	2.2012	4.1888	3.1466
C9	3.3281	3.1391	2.4907	2.1936	2.1964	1.5568	1.0908	1.0890		3.3960	2.7423	2.4111	2.1651	1.5430	3.7719	2.7836
H10	2.7277	2.4256	2.2131	4.1546	4.0844	3.4194	3.8440	4.2647	3.3960		1.7635	1.0905	2.4811	2.2065	2.9378	3.2263
H11	2.4391	3.0545	2.1857	3.2694	3.9050	2.9114	2.6982	3.7967	2.7423	1.7635		1.0905	3.0534	2.1598	3.2783	2.9512
C12	2.2020	2.1729	1.5463	3.1531	3.2810	2.4695	2.8041	3.3768	2.4111	1.0905	1.0905		2.1653	1.5388	3.0501	2.8590
H13	3.7962	2.7588	2.7363	3.8568	3.0882	2.8315	3.0445	2.4387	2.1651	2.4811	3.0534	2.1653		1.0890	2.6333	2.4043
C14	3.3622	2.8573	2.4111	3.3087	3.0659	2.4489	2.1641	2.2012	1.5430	2.2065	2.1598	1.5388	1.0890		2.4119	1.8333
H15	5.2517	4.7771	4.4673	5.6176	5.4580	4.8404	3.9844	4.1888	3.7719	2.9378	3.2783	3.0501	2.6333	2.4119		1.3379
S16	4.9270	4.6295	4.1186	4.7610	4.7653	4.0953	2.8221	3.1466	2.7836	3.2263	2.9512	2.8590	2.4043	1.8333	1.3379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.090	H1	C3	C6	112.528
H1	C3	C12	112.168	H2	C3	C6	110.076
H2	C3	C12	109.750	C3	C6	H4	111.609
C3	C6	H5	110.700	C3	C6	C9	106.024
C3	C12	H10	112.995	C3	C12	H11	110.788
C3	C12	C14	102.800	H4	C6	H5	106.901
H4	C6	C9	110.739	H5	C6	C9	110.932
C6	C3	C12	105.243	C6	C9	H7	110.274
C6	C9	H8	112.935	C6	C9	C14	104.369
H7	C9	H8	107.578	H7	C9	C14	109.297
H8	C9	C14	112.360	C9	C14	C12	102.958
C9	C14	H13	109.485	C9	C14	S16	110.774
H10	C12	H11	107.915	H10	C12	C14	113.011
H11	C12	C14	109.271	C12	C14	H13	109.795
C12	C14	S16	115.682	H13	C14	S16	107.999
C14	S16	H15	97.809

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/CEP-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
1	H	0.153
2	H	0.076
3	C	-0.228
4	H	0.118
5	H	0.101
6	C	-0.214
7	H	0.100
8	H	0.157
9	C	-0.243
10	H	0.144
11	H	0.101
12	C	-0.167
13	H	0.133
14	C	-0.166
15	H	0.095
16	S	-0.162

	x	y	z	Total
	-1.600	0.953	0.792	2.023
CHELPG
AIM
ESP

	x	y	z
x	11.866	0.064	-0.374
y	0.064	9.070	0.309
z	-0.374	0.309	7.442

<r²>	158.508
(<r²>)^1/2	12.590

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)