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	hartrees
Energy at 0K	-44.425202
Energy at 298.15K	-44.436645
Nuclear repulsion energy	134.559723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2999	118.87
2	A	3081	2987	31.18
3	A	3075	2981	7.42
4	A	3060	2966	32.06
5	A	3042	2949	46.35
6	A	3034	2941	50.14
7	A	3028	2936	47.43
8	A	3025	2932	10.47
9	A	3021	2928	13.11
10	A	2621	2541	17.97
11	A	1531	1484	0.58
12	A	1508	1462	3.62
13	A	1506	1460	3.46
14	A	1495	1449	0.42
15	A	1355	1314	3.46
16	A	1346	1305	1.04
17	A	1331	1290	0.19
18	A	1323	1283	2.40
19	A	1290	1251	0.32
20	A	1274	1235	18.42
21	A	1255	1216	1.48
22	A	1227	1190	6.58
23	A	1195	1159	0.99
24	A	1166	1130	6.06
25	A	1102	1068	0.52
26	A	1040	1008	1.56
27	A	982	951	0.53
28	A	969	940	0.58
29	A	946	917	1.89
30	A	919	891	1.48
31	A	877	850	2.43
32	A	862	836	4.04
33	A	809	784	4.77
34	A	803	779	3.40
35	A	735	712	2.14
36	A	620	601	0.47
37	A	456	442	0.30
38	A	356	346	1.48
39	A	243	236	3.90
40	A	206	199	15.24
41	A	157	152	0.55
42	A	39	38	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.205	1.281	-0.723
H2	-1.886	1.206	1.008
C3	-1.552	0.827	0.033
H4	-2.220	-1.117	-0.822
H5	-2.070	-1.123	0.932
C6	-1.612	-0.742	0.010
H7	0.114	-1.435	-1.163
H8	0.068	-2.141	0.460
C9	-0.134	-1.228	-0.112
H10	0.233	2.141	0.264
H11	0.160	1.269	-1.277
C12	-0.059	1.191	-0.203
H13	0.687	0.015	1.475
C14	0.702	-0.021	0.377
H15	2.916	0.969	0.384
S16	2.471	-0.196	-0.160

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7617	1.0968	2.4002	2.9218	2.2320	3.5979	4.2754	3.3101	2.7668	2.4285	2.2102	3.8467	3.3701	5.2485	4.9352
H2	1.7617		1.0979	2.9762	2.3377	2.2059	3.9607	3.9148	3.2015	2.4325	3.0674	2.1924	2.8739	2.9334	4.8486	4.7234
C3	1.0968	1.0979		2.2267	2.2093	1.5709	3.0536	3.4092	2.5016	2.2283	2.2003	1.5556	2.7848	2.4337	4.4845	4.1555
H4	2.4002	2.9762	2.2267		1.7603	1.0966	2.3797	2.8158	2.2063	4.2204	3.4004	3.2226	3.8744	3.3436	5.6733	4.8258
H5	2.9218	2.3377	2.2093	1.7603		1.0972	3.0418	2.4149	2.2019	4.0502	3.9459	3.2697	3.0322	3.0345	5.4350	4.7612
C6	2.2320	2.2059	1.5709	1.0966	1.0972		2.1989	2.2326	1.5609	3.4325	2.9733	2.4898	2.8298	2.4521	4.8555	4.1228
H7	3.5979	3.9607	3.0536	2.3797	3.0418	2.1989		1.7702	1.0992	3.8522	2.7066	2.8017	3.0642	2.1719	4.0032	2.8454
H8	4.2754	3.9148	3.4092	2.8158	2.4149	2.2326	1.7702		1.0963	4.2902	3.8279	3.4004	2.4627	2.2145	4.2179	3.1529
C9	3.3101	3.2015	2.5016	2.2063	2.2019	1.5609	1.0992	1.0963		3.4100	2.7707	2.4224	2.1768	1.5477	3.7917	2.8021
H10	2.7668	2.4325	2.2283	4.2204	4.0502	3.4325	3.8522	4.2902	3.4100		1.7720	1.0977	2.4884	2.2157	2.9309	3.2634
H11	2.4285	3.0674	2.2003	3.4004	3.9459	2.9733	2.7066	3.8279	2.7707	1.7720		1.0983	3.0691	2.1664	3.2317	2.9548
C12	2.2102	2.1924	1.5556	3.2226	3.2697	2.4898	2.8017	3.4004	2.4224	1.0977	1.0983		2.1805	1.5446	3.0401	2.8848
H13	3.8467	2.8739	2.7848	3.8744	3.0322	2.8298	3.0642	2.4627	2.1768	2.4884	3.0691	2.1805		1.0983	2.6585	2.4284
C14	3.3701	2.9334	2.4337	3.3436	3.0345	2.4521	2.1719	2.2145	1.5477	2.2157	2.1664	1.5446	1.0983		2.4252	1.8562
H15	5.2485	4.8486	4.4845	5.6733	5.4350	4.8555	4.0032	4.2179	3.7917	2.9309	3.2317	3.0401	2.6585	2.4252		1.3605
S16	4.9352	4.7234	4.1555	4.8258	4.7612	4.1228	2.8454	3.1529	2.8021	3.2634	2.9548	2.8848	2.4284	1.8562	1.3605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.782	H1	C3	C6	112.364
H1	C3	C12	111.712	H2	C3	C6	110.231
H2	C3	C12	110.239	C3	C6	H4	111.948
C3	C6	H5	110.533	C3	C6	C9	106.021
C3	C12	H10	113.115	C3	C12	H11	110.828
C3	C12	C14	103.440	H4	C6	H5	106.719
H4	C6	C9	111.033	H5	C6	C9	110.650
C6	C3	C12	105.562	C6	C9	H7	110.294
C6	C9	H8	113.159	C6	C9	C14	104.142
H7	C9	H8	107.462	H7	C9	C14	109.097
H8	C9	C14	112.647	C9	C14	C12	103.136
C9	C14	H13	109.532	C9	C14	S16	110.485
H10	C12	H11	107.594	H10	C12	C14	112.884
H11	C12	C14	108.935	C12	C14	H13	110.030
C12	C14	S16	115.745	H13	C14	S16	107.783
C14	S16	H15	96.650

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-121G*

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	0.169
2	H	0.153
3	C	-0.330
4	H	0.164
5	H	0.158
6	C	-0.326
7	H	0.164
8	H	0.185
9	C	-0.369
10	H	0.171
11	H	0.162
12	C	-0.306
13	H	0.179
14	C	-0.141
15	H	0.100
16	S	-0.134

	x	y	z	Total
	-1.519	0.796	0.695	1.850
CHELPG
AIM
ESP

	x	y	z
x	13.526	0.060	-0.186
y	0.060	10.622	0.171
z	-0.186	0.171	9.222

<r²>	160.255
(<r²>)^1/2	12.659

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)