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	hartrees
Energy at 0K	-594.714879
Energy at 298.15K
HF Energy	-594.714879
Nuclear repulsion energy	300.727315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3012	75.85
2	A	3040	3000	26.18
3	A	3035	2996	8.10
4	A	3021	2982	26.16
5	A	3000	2961	49.48
6	A	2989	2951	38.65
7	A	2984	2946	20.08
8	A	2980	2941	22.01
9	A	2974	2935	3.48
10	A	2631	2597	6.04
11	A	1489	1470	1.01
12	A	1469	1450	4.92
13	A	1466	1447	2.64
14	A	1458	1439	0.80
15	A	1321	1304	2.96
16	A	1313	1296	0.82
17	A	1301	1284	0.71
18	A	1293	1276	1.73
19	A	1270	1254	0.28
20	A	1247	1231	14.21
21	A	1236	1220	2.02
22	A	1195	1179	6.40
23	A	1174	1159	0.66
24	A	1143	1128	4.19
25	A	1080	1066	0.18
26	A	1022	1009	1.62
27	A	972	959	0.32
28	A	956	944	0.26
29	A	934	922	1.92
30	A	909	897	1.38
31	A	868	857	1.89
32	A	849	838	2.72
33	A	807	796	3.67
34	A	789	779	2.69
35	A	732	723	1.63
36	A	613	605	0.36
37	A	452	446	0.22
38	A	357	352	0.96
39	A	243	240	1.88
40	A	181	179	12.47
41	A	158	156	0.55
42	A	11i	11i	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.588	1.232	-0.693
H2	-2.238	1.118	1.027
C3	-1.910	0.782	0.038
H4	-2.456	-1.142	-0.904
H5	-2.411	-1.197	0.851
C6	-1.914	-0.776	-0.028
H7	-0.129	-1.426	-1.114
H8	-0.211	-2.095	0.518
C9	-0.425	-1.206	-0.081
H10	-0.187	2.161	0.246
H11	-0.223	1.253	-1.272
C12	-0.444	1.195	-0.200
H13	0.306	0.082	1.499
C14	0.347	0.031	0.405
H15	2.496	1.098	0.442
S16	2.107	-0.077	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7590	1.0937	2.3873	2.8842	2.2201	3.6456	4.2649	3.3163	2.7397	2.4343	2.1996	3.8081	3.3556	5.2101	4.9117
H2	1.7590		1.0954	2.9806	2.3285	2.1917	3.9375	3.8333	3.1490	2.4297	3.0599	2.1745	2.7871	2.8723	4.7696	4.6428
C3	1.0937	1.0954		2.2102	2.1975	1.5587	3.0614	3.3756	2.4840	2.2167	2.1867	1.5412	2.7451	2.4066	4.4352	4.1101
H4	2.3873	2.9806	2.2102		1.7564	1.0936	2.3541	2.8235	2.1923	4.1689	3.2950	3.1632	3.8602	3.3084	5.5989	4.7566
H5	2.8842	2.3285	2.1975	1.7564		1.0941	3.0201	2.3995	2.1935	4.0729	3.9111	3.2705	3.0720	3.0516	5.4321	4.7489
C6	2.2201	2.1917	1.5587	1.0936	1.0941		2.1885	2.2225	1.5506	3.4176	2.9192	2.4645	2.8273	2.4389	4.8138	4.0819
H7	3.6456	3.9375	3.0614	2.3541	3.0201	2.1885		1.7656	1.0968	3.8365	2.6853	2.7939	3.0479	2.1575	3.9593	2.8055
H8	4.2649	3.8333	3.3756	2.8235	2.3995	2.2225	1.7656		1.0931	4.2650	3.7967	3.3760	2.4432	2.2008	4.1863	3.1326
C9	3.3163	3.1490	2.4840	2.1923	2.1935	1.5506	1.0968	1.0931		3.3914	2.7399	2.4045	2.1657	1.5370	3.7567	2.7729
H10	2.7397	2.4297	2.2167	4.1689	4.0729	3.4176	3.8365	4.2650	3.3914		1.7692	1.0943	2.4772	2.2018	2.8924	3.2229
H11	2.4343	3.0599	2.1867	3.2950	3.9111	2.9192	2.6853	3.7967	2.7399	1.7692		1.0962	3.0547	2.1519	3.2177	2.9332
C12	2.1996	2.1745	1.5412	3.1632	3.2705	2.4645	2.7939	3.3760	2.4045	1.0943	1.0962		2.1655	1.5322	3.0107	2.8537
H13	3.8081	2.7871	2.7451	3.8602	3.0720	2.8273	3.0479	2.4432	2.1657	2.4772	3.0547	2.1655		1.0962	2.6353	2.4064
C14	3.3556	2.8723	2.4066	3.3084	3.0516	2.4389	2.1575	2.2008	1.5370	2.2018	2.1519	1.5322	1.0962		2.3993	1.8316
H15	5.2101	4.7696	4.4352	5.5989	5.4321	4.8138	3.9593	4.1863	3.7567	2.8924	3.2177	3.0107	2.6353	2.3993		1.3463
S16	4.9117	4.6428	4.1101	4.7566	4.7489	4.0819	2.8055	3.1326	2.7729	3.2229	2.9332	2.8537	2.4064	1.8316	1.3463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.764	H1	C3	C6	112.514
H1	C3	C12	112.034	H2	C3	C6	110.148
H2	C3	C12	109.991	C3	C6	H4	111.911
C3	C6	H5	110.568	C3	C6	C9	106.000
C3	C12	H10	113.418	C3	C12	H11	110.821
C3	C12	C14	103.294	H4	C6	H5	106.660
H4	C6	C9	111.083	H5	C6	C9	110.686
C6	C3	C12	105.428	C6	C9	H7	110.320
C6	C9	H8	113.345	C6	C9	C14	104.253
H7	C9	H8	107.388	H7	C9	C14	108.703
H8	C9	C14	112.773	C9	C14	C12	103.044
C9	C14	H13	109.286	C9	C14	S16	110.858
H10	C12	H11	107.599	H10	C12	C14	113.029
H11	C12	C14	108.607	C12	C14	H13	109.672
C12	C14	S16	115.869	H13	C14	S16	107.945
C14	S16	H15	97.206

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.113
2	H	0.138
3	C	-0.277
4	H	0.119
5	H	0.129
6	C	-0.225
7	H	0.144
8	H	0.114
9	C	-0.104
10	H	0.102
11	H	0.138
12	C	-0.062
13	H	0.132
14	C	-0.229
15	H	0.141
16	S	-0.374

	x	y	z	Total
	-1.600	0.643	0.595	1.824
CHELPG
AIM
ESP

	x	y	z
x	14.801	0.075	-0.026
y	0.075	11.761	-0.060
z	-0.026	-0.060	10.383

<r²>	231.402
(<r²>)^1/2	15.212

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)