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	hartrees
Energy at 0K	-592.712919
Energy at 298.15K	-592.724367
Nuclear repulsion energy	304.420468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3014	30.61
2	A	3037	3003	7.86
3	A	3031	2998	7.48
4	A	3023	2990	15.65
5	A	2996	2963	30.71
6	A	2979	2947	20.41
7	A	2973	2941	16.55
8	A	2961	2929	11.06
9	A	2954	2922	1.00
10	A	2615	2587	2.35
11	A	1441	1425	3.80
12	A	1417	1401	12.09
13	A	1414	1399	5.72
14	A	1404	1389	3.46
15	A	1295	1281	7.06
16	A	1285	1271	1.21
17	A	1274	1260	2.08
18	A	1266	1252	3.07
19	A	1242	1228	0.17
20	A	1214	1201	7.44
21	A	1211	1197	3.64
22	A	1180	1167	4.70
23	A	1152	1140	0.21
24	A	1123	1111	2.91
25	A	1103	1091	1.48
26	A	1051	1039	0.34
27	A	973	962	0.52
28	A	962	951	2.08
29	A	938	928	2.38
30	A	924	914	0.68
31	A	899	889	1.29
32	A	851	842	5.49
33	A	816	808	2.90
34	A	792	784	0.61
35	A	730	722	1.43
36	A	605	598	0.71
37	A	455	450	0.60
38	A	364	360	0.75
39	A	248	245	5.49
40	A	197	195	11.91
41	A	165	163	1.08
42	A	47	46	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.585	1.234	-0.652
H2	-2.182	1.087	1.058
C3	-1.881	0.766	0.049
H4	-2.409	-1.124	-0.934
H5	-2.402	-1.209	0.822
C6	-1.881	-0.767	-0.039
H7	-0.090	-1.397	-1.105
H8	-0.190	-2.079	0.526
C9	-0.411	-1.183	-0.071
H10	-0.179	2.160	0.196
H11	-0.224	1.189	-1.292
C12	-0.443	1.173	-0.211
H13	0.289	0.105	1.508
C14	0.341	0.042	0.408
H15	2.467	1.115	0.423
S16	2.072	-0.079	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7627	1.0984	2.3816	2.8595	2.2083	3.6539	4.2541	3.3030	2.7137	2.4469	2.1877	3.7680	3.3326	5.1668	4.8714
H2	1.7627		1.1009	2.9852	2.3191	2.1759	3.9023	3.7784	3.0935	2.4306	3.0611	2.1549	2.6972	2.8080	4.6930	4.5569
C3	1.0984	1.1009		2.1947	2.1837	1.5355	3.0357	3.3431	2.4443	2.2052	2.1738	1.5172	2.6966	2.3644	4.3784	4.0443
H4	2.3816	2.9852	2.1947		1.7585	1.0986	2.3411	2.8227	2.1778	4.1273	3.2022	3.1088	3.8407	3.2745	5.5350	4.6790
H5	2.8595	2.3191	2.1837	1.7585		1.0990	3.0156	2.3947	2.1823	4.0846	3.8686	3.2525	3.0716	3.0429	5.4101	4.7027
C6	2.2083	2.1759	1.5355	1.0986	1.0990		2.1775	2.2134	1.5288	3.3945	2.8541	2.4215	2.8040	2.4069	4.7612	4.0131
H7	3.6539	3.9023	3.0357	2.3411	3.0156	2.1775		1.7710	1.1039	3.7880	2.5960	2.7436	3.0374	2.1315	3.8970	2.7300
H8	4.2541	3.7784	3.3431	2.8227	2.3947	2.2134	1.7710		1.0984	4.2513	3.7397	3.3437	2.4412	2.1889	4.1560	3.0807
C9	3.3030	3.0935	2.4443	2.1778	2.1823	1.5288	1.1039	1.0984		3.3617	2.6749	2.3607	2.1540	1.5146	3.7161	2.7173
H10	2.7137	2.4306	2.2052	4.1273	4.0846	3.3945	3.7880	4.2513	3.3617		1.7771	1.0995	2.4827	2.1914	2.8540	3.1866
H11	2.4469	3.0611	2.1738	3.2022	3.8686	2.8541	2.5960	3.7397	2.6749	1.7771		1.1033	3.0461	2.1273	3.1923	2.8869
C12	2.1877	2.1549	1.5172	3.1088	3.2525	2.4215	2.7436	3.3437	2.3607	1.0995	1.1033		2.1519	1.5092	2.9792	2.8119
H13	3.7680	2.6972	2.6966	3.8407	3.0716	2.8040	3.0374	2.4412	2.1540	2.4827	3.0461	2.1519		1.1032	2.6350	2.3980
C14	3.3326	2.8080	2.3644	3.2745	3.0429	2.4069	2.1315	2.1889	1.5146	2.1914	2.1273	1.5092	1.1032		2.3820	1.8036
H15	5.1668	4.6930	4.3784	5.5350	5.4101	4.7612	3.8970	4.1560	3.7161	2.8540	3.1923	2.9792	2.6350	2.3820		1.3563
S16	4.8714	4.5569	4.0443	4.6790	4.7027	4.0131	2.7300	3.0807	2.7173	3.1866	2.8869	2.8119	2.3980	1.8036	1.3563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.541	H1	C3	C6	112.893
H1	C3	C12	112.540	H2	C3	C6	110.154
H2	C3	C12	109.766	C3	C6	H4	111.782
C3	C6	H5	110.878	C3	C6	C9	105.818
C3	C12	H10	113.908	C3	C12	H11	111.122
C3	C12	C14	102.756	H4	C6	H5	106.302
H4	C6	C9	110.908	H5	C6	C9	111.244
C6	C3	C12	104.977	C6	C9	H7	110.564
C6	C9	H8	113.805	C6	C9	C14	104.531
H7	C9	H8	107.067	H7	C9	C14	107.954
H8	C9	C14	112.823	C9	C14	C12	102.648
C9	C14	H13	109.737	C9	C14	S16	109.641
H10	C12	H11	107.554	H10	C12	C14	113.355
H11	C12	C14	108.026	C12	C14	H13	109.952
C12	C14	S16	115.878	H13	C14	S16	108.772
C14	S16	H15	96.822

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/cc-pVTZ

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	0.115
2	H	0.114
3	C	-0.238
4	H	0.117
5	H	0.116
6	C	-0.221
7	H	0.118
8	H	0.126
9	C	-0.229
10	H	0.118
11	H	0.115
12	C	-0.201
13	H	0.137
14	C	-0.149
15	H	0.103
16	S	-0.141

	x	y	z	Total
	-1.470	0.723	0.619	1.751
CHELPG
AIM
ESP

	x	y	z
x	13.904	0.200	-0.078
y	0.200	11.124	0.204
z	-0.078	0.204	9.575

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)