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	hartrees
Energy at 0K	-585.834668
Energy at 298.15K	-585.845950
Nuclear repulsion energy	299.976933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3094	0.66
2	A	3447	3087	0.13
3	A	3444	3084	0.15
4	A	3440	3081	0.07
5	A	3342	2993	1.09
6	A	3336	2988	0.92
7	A	3332	2984	1.76
8	A	3329	2981	1.24
9	A	3317	2970	3.16
10	A	2944	2636	20.09
11	A	1647	1475	1.14
12	A	1631	1461	3.71
13	A	1627	1457	2.78
14	A	1622	1453	1.41
15	A	1458	1305	4.15
16	A	1440	1290	0.34
17	A	1430	1281	1.37
18	A	1409	1262	2.08
19	A	1377	1233	0.57
20	A	1359	1217	7.58
21	A	1342	1202	0.95
22	A	1313	1176	2.65
23	A	1282	1148	0.57
24	A	1253	1122	1.88
25	A	1202	1076	0.41
26	A	1162	1041	0.37
27	A	1077	964	0.96
28	A	1063	952	0.47
29	A	1044	935	2.37
30	A	1019	913	1.42
31	A	984	881	5.52
32	A	977	875	1.50
33	A	899	805	2.40
34	A	863	773	0.23
35	A	803	719	5.81
36	A	659	590	1.14
37	A	488	437	2.13
38	A	380	340	0.95
39	A	256	229	4.11
40	A	213	191	13.50
41	A	152	136	0.17
42	A	37	33	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.589	1.232	-0.709
H2	-2.241	1.111	1.033
C3	-1.911	0.781	0.034
H4	-2.442	-1.132	-0.939
H5	-2.433	-1.200	0.837
C6	-1.916	-0.775	-0.039
H7	-0.121	-1.455	-1.097
H8	-0.234	-2.096	0.564
C9	-0.426	-1.211	-0.065
H10	-0.201	2.171	0.268
H11	-0.227	1.267	-1.276
C12	-0.443	1.201	-0.196
H13	0.291	0.093	1.517
C14	0.368	0.028	0.414
H15	2.448	1.099	0.503
S16	2.107	-0.077	-0.099

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7803	1.1020	2.3801	2.8857	2.2206	3.6693	4.2707	3.3262	2.7455	2.4290	2.2071	3.8142	3.3845	5.1826	4.9129
H2	1.7803		1.1026	2.9933	2.3269	2.1934	3.9517	3.8118	3.1451	2.4222	3.0673	2.1796	2.7717	2.8918	4.7186	4.6470
C3	1.1020	1.1026		2.2106	2.1998	1.5575	3.0796	3.3716	2.4868	2.2164	2.1882	1.5448	2.7431	2.4305	4.3962	4.1109
H4	2.3801	2.9933	2.2106		1.7769	1.1018	2.3486	2.8387	2.1984	4.1700	3.2827	3.1608	3.8731	3.3275	5.5650	4.7443
H5	2.8857	2.3269	2.1998	1.7769		1.1020	3.0256	2.3903	2.2007	4.0825	3.9264	3.2849	3.0913	3.0880	5.4058	4.7697
C6	2.2206	2.1934	1.5575	1.1018	1.1020		2.1922	2.2216	1.5528	3.4226	2.9248	2.4696	2.8365	2.4634	4.7803	4.0835
H7	3.6693	3.9517	3.0796	2.3486	3.0256	2.1922		1.7839	1.1036	3.8756	2.7304	2.8228	3.0660	2.1731	3.9604	2.8032
H8	4.2707	3.8118	3.3716	2.8387	2.3903	2.2216	1.7839		1.1020	4.2772	3.8335	3.3891	2.4444	2.2129	4.1720	3.1617
C9	3.3262	3.1451	2.4868	2.1984	2.2007	1.5528	1.1036	1.1020		3.4062	2.7658	2.4154	2.1721	1.5481	3.7311	2.7755
H10	2.7455	2.4222	2.2164	4.1700	4.0825	3.4226	3.8756	4.2772	3.4062		1.7895	1.1025	2.4740	2.2220	2.8677	3.2429
H11	2.4290	3.0673	2.1882	3.2827	3.9264	2.9248	2.7304	3.8335	2.7658	1.7895		1.1034	3.0740	2.1784	3.2176	2.9395
C12	2.2071	2.1796	1.5448	3.1608	3.2849	2.4696	2.8228	3.3891	2.4154	1.1025	1.1034		2.1678	1.5503	2.9758	2.8532
H13	3.8142	2.7717	2.7431	3.8731	3.0913	2.8365	3.0660	2.4444	2.1721	2.4740	3.0740	2.1678		1.1079	2.5868	2.4367
C14	3.3845	2.8918	2.4305	3.3275	3.0880	2.4634	2.1731	2.2129	1.5481	2.2220	2.1784	1.5503	1.1079		2.3410	1.8157
H15	5.1826	4.7186	4.3962	5.5650	5.4058	4.7803	3.9604	4.1720	3.7311	2.8677	3.2176	2.9758	2.5868	2.3410		1.3647
S16	4.9129	4.6470	4.1109	4.7443	4.7697	4.0835	2.8032	3.1617	2.7755	3.2429	2.9395	2.8532	2.4367	1.8157	1.3647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.712	H1	C3	C6	112.086
H1	C3	C12	111.911	H2	C3	C6	109.906
H2	C3	C12	109.710	C3	C6	H4	111.300
C3	C6	H5	110.446	C3	C6	C9	106.171
C3	C12	H10	112.627	C3	C12	H11	110.329
C3	C12	C14	103.497	H4	C6	H5	107.467
H4	C6	C9	110.661	H5	C6	C9	110.839
C6	C3	C12	105.511	C6	C9	H7	110.077
C6	C9	H8	112.500	C6	C9	C14	105.198
H7	C9	H8	107.954	H7	C9	C14	108.919
H8	C9	C14	112.145	C9	C14	C12	102.447
C9	C14	H13	108.601	C9	C14	S16	110.950
H10	C12	H11	108.429	H10	C12	C14	112.684
H11	C12	C14	109.187	C12	C14	H13	108.124
C12	C14	S16	115.696	H13	C14	S16	110.564
C14	S16	H15	93.713

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/STO-3G

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	0.091
2	H	0.088
3	C	-0.177
4	H	0.090
5	H	0.089
6	C	-0.177
7	H	0.091
8	H	0.092
9	C	-0.176
10	H	0.086
11	H	0.091
12	C	-0.177
13	H	0.088
14	C	-0.155
15	H	0.004
16	S	0.052

	x	y	z	Total
	-0.667	0.648	0.530	1.070
CHELPG
AIM
ESP

	x	y	z
x	5.998	0.328	-0.068
y	0.328	4.712	0.354
z	-0.068	0.354	3.927

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)