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	hartrees
Energy at 0K	-206.617000
Energy at 298.15K	-206.628425
Nuclear repulsion energy	225.338964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3024	125.85
2	A	3129	3008	21.43
3	A	3124	3002	5.21
4	A	3103	2983	18.21
5	A	3092	2972	9.21
6	A	3077	2958	46.35
7	A	3064	2945	63.79
8	A	3061	2942	43.07
9	A	3056	2937	3.35
10	A	2498	2401	39.11
11	A	1539	1479	2.27
12	A	1523	1464	11.25
13	A	1521	1462	8.80
14	A	1513	1454	1.88
15	A	1367	1314	10.19
16	A	1356	1303	1.02
17	A	1341	1289	2.08
18	A	1330	1279	0.82
19	A	1317	1265	0.88
20	A	1288	1238	10.48
21	A	1265	1216	2.06
22	A	1240	1191	5.63
23	A	1209	1163	2.08
24	A	1184	1138	3.22
25	A	1130	1086	0.25
26	A	1076	1035	2.02
27	A	1002	963	1.54
28	A	992	954	0.97
29	A	969	931	4.80
30	A	938	902	1.28
31	A	893	858	4.31
32	A	848	816	5.65
33	A	819	787	2.00
34	A	806	775	10.26
35	A	738	709	7.98
36	A	638	613	0.95
37	A	461	443	0.52
38	A	351	337	3.04
39	A	241	231	3.01
40	A	190	183	25.85
41	A	150	144	1.03
42	A	34	32	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.060	1.253	-0.791
H2	-1.828	1.228	0.957
C3	-1.445	0.826	0.010
H4	-2.130	-1.135	-0.786
H5	-1.930	-1.102	0.966
C6	-1.501	-0.742	0.022
H7	0.209	-1.413	-1.184
H8	0.176	-2.151	0.427
C9	-0.029	-1.228	-0.127
H10	0.332	2.127	0.335
H11	0.299	1.311	-1.238
C12	0.056	1.196	-0.174
H13	0.824	-0.016	1.476
C14	0.807	-0.033	0.380
H15	3.083	0.964	0.381
S16	2.617	-0.196	-0.202

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7637	1.0963	2.3884	2.9412	2.2257	3.5219	4.2504	3.2743	2.7847	2.4008	2.2048	3.8814	3.3527	5.2822	4.9309
H2	1.7637		1.0973	2.9518	2.3331	2.2056	3.9630	3.9640	3.2322	2.4210	3.0573	2.1976	2.9748	2.9771	4.9511	4.8087
C3	1.0963	1.0973		2.2243	2.2061	1.5697	3.0290	3.4153	2.4993	2.2268	2.1990	1.5574	2.8297	2.4385	4.5454	4.1940
H4	2.3884	2.9518	2.2243		1.7633	1.0963	2.3886	2.7967	2.2042	4.2380	3.4763	3.2534	3.8848	3.3465	5.7394	4.8736
H5	2.9412	2.3331	2.2061	1.7633		1.0971	3.0480	2.4132	2.1967	3.9935	3.9559	3.2443	3.0038	2.9962	5.4535	4.7805
C6	2.2257	2.2056	1.5697	1.0963	1.0971		2.1972	2.2273	1.5580	3.4201	3.0076	2.4942	2.8369	2.4413	4.9048	4.1600
H7	3.5219	3.9630	3.0290	2.3886	3.0480	2.1972		1.7724	1.0985	3.8542	2.7260	2.8012	3.0665	2.1700	4.0448	2.8710
H8	4.2504	3.9640	3.4153	2.7967	2.4132	2.2273	1.7724		1.0956	4.2820	3.8437	3.4020	2.4647	2.2106	4.2609	3.1892
C9	3.2743	3.2322	2.4993	2.2042	2.1967	1.5580	1.0985	1.0956		3.4065	2.7911	2.4258	2.1831	1.5443	3.8401	2.8403
H10	2.7847	2.4210	2.2268	4.2380	3.9935	3.4201	3.8542	4.2820	3.4065		1.7725	1.0970	2.4781	2.2120	2.9866	3.3023
H11	2.4008	3.0573	2.1990	3.4763	3.9559	3.0076	2.7260	3.8437	2.7911	1.7725		1.0976	3.0670	2.1641	3.2395	2.9531
C12	2.2048	2.1976	1.5574	3.2534	3.2443	2.4942	2.8012	3.4020	2.4258	1.0970	1.0976		2.1866	1.5424	3.0856	2.9144
H13	3.8814	2.9748	2.8297	3.8848	3.0038	2.8369	3.0665	2.4647	2.1831	2.4781	3.0670	2.1866		1.0962	2.6953	2.4619
C14	3.3527	2.9771	2.4385	3.3465	2.9962	2.4413	2.1700	2.2106	1.5443	2.2120	2.1641	1.5424	1.0962		2.4848	1.9080
H15	5.2822	4.9511	4.5454	5.7394	5.4535	4.9048	4.0448	4.2609	3.8401	2.9866	3.2395	3.0856	2.6953	2.4848		1.3799
S16	4.9309	4.8087	4.1940	4.8736	4.7805	4.1600	2.8710	3.1892	2.8403	3.3023	2.9531	2.9144	2.4619	1.9080	1.3799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.035	H1	C3	C6	111.980
H1	C3	C12	111.183	H2	C3	C6	110.330
H2	C3	C12	110.558	C3	C6	H4	111.868
C3	C6	H5	110.379	C3	C6	C9	106.088
C3	C12	H10	112.909	C3	C12	H11	110.646
C3	C12	C14	103.751	H4	C6	H5	107.013
H4	C6	C9	111.093	H5	C6	C9	110.450
C6	C3	C12	105.806	C6	C9	H7	110.411
C6	C9	H8	112.984	C6	C9	C14	103.797
H7	C9	H8	107.765	H7	C9	C14	109.224
H8	C9	C14	112.616	C9	C14	C12	103.606
C9	C14	H13	110.382	C9	C14	S16	110.269
H10	C12	H11	107.742	H10	C12	C14	112.789
H11	C12	C14	108.957	C12	C14	H13	110.799
C12	C14	S16	114.857	H13	C14	S16	106.939
C14	S16	H15	96.864

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/LANL2DZ

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	0.197
2	H	0.201
3	C	-0.394
4	H	0.195
5	H	0.203
6	C	-0.388
7	H	0.204
8	H	0.217
9	C	-0.362
10	H	0.205
11	H	0.207
12	C	-0.346
13	H	0.240
14	C	-0.407
15	H	0.072
16	S	-0.045

	x	y	z	Total
	-1.773	0.952	0.823	2.175
CHELPG
AIM
ESP

	x	y	z
x	12.236	0.256	-0.458
y	0.256	9.148	0.593
z	-0.458	0.593	7.414

<r²>	180.851
(<r²>)^1/2	13.448

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)