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	hartrees
Energy at 0K	-594.633861
Energy at 298.15K	-594.645186
Nuclear repulsion energy	296.904520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3029	77.02
2	A	3024	3018	24.16
3	A	3018	3013	5.77
4	A	3003	2998	22.80
5	A	2985	2980	42.41
6	A	2980	2974	32.92
7	A	2972	2966	23.70
8	A	2969	2963	12.83
9	A	2963	2957	14.53
10	A	2568	2563	7.39
11	A	1469	1466	0.87
12	A	1449	1446	3.30
13	A	1445	1442	3.00
14	A	1437	1435	1.14
15	A	1298	1295	2.72
16	A	1289	1287	1.01
17	A	1279	1277	1.28
18	A	1274	1271	1.63
19	A	1245	1243	0.08
20	A	1225	1223	14.08
21	A	1215	1213	1.69
22	A	1177	1175	6.86
23	A	1158	1155	1.02
24	A	1122	1120	4.57
25	A	1062	1059	0.10
26	A	1008	1006	1.72
27	A	958	956	0.30
28	A	943	941	0.23
29	A	920	918	1.66
30	A	891	889	1.92
31	A	857	855	1.57
32	A	826	824	3.04
33	A	789	787	2.55
34	A	775	774	4.26
35	A	721	719	3.70
36	A	612	611	0.37
37	A	445	444	0.17
38	A	344	344	1.41
39	A	239	239	2.03
40	A	192	191	11.61
41	A	152	152	0.59
42	A	47	47	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.600	1.229	-0.745
H2	-2.304	1.137	1.003
C3	-1.938	0.787	0.020
H4	-2.479	-1.164	-0.914
H5	-2.443	-1.204	0.858
C6	-1.937	-0.785	-0.030
H7	-0.131	-1.459	-1.107
H8	-0.225	-2.108	0.550
C9	-0.435	-1.219	-0.070
H10	-0.211	2.176	0.298
H11	-0.216	1.303	-1.259
C12	-0.455	1.212	-0.183
H13	0.324	0.078	1.518
C14	0.343	0.031	0.413
H15	2.552	1.081	0.503
S16	2.141	-0.077	-0.101

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7753	1.1043	2.4023	2.9182	2.2378	3.6679	4.2957	3.3375	2.7734	2.4397	2.2170	3.8717	3.3822	5.3026	4.9597
H2	1.7753		1.1055	3.0003	2.3500	2.2129	3.9895	3.8805	3.1938	2.4406	3.0829	2.1977	2.8794	2.9294	4.8818	4.7386
C3	1.1043	1.1055		2.2294	2.2177	1.5722	3.0953	3.4049	2.5086	2.2345	2.2070	1.5564	2.8035	2.4355	4.5256	4.1718
H4	2.4023	3.0003	2.2294		1.7730	1.1042	2.3746	2.8487	2.2124	4.2157	3.3656	3.2058	3.9128	3.3399	5.6881	4.8158
H5	2.9182	2.3500	2.2177	1.7730		1.1046	3.0448	2.4143	2.2121	4.0890	3.9655	3.2972	3.1194	3.0796	5.5034	4.8169
C6	2.2378	2.2129	1.5722	1.1042	1.1046		2.2082	2.2398	1.5642	3.4432	2.9717	2.4914	2.8721	2.4619	4.8898	4.1398
H7	3.6679	3.9895	3.0953	2.3746	3.0448	2.2082		1.7823	1.1068	3.8983	2.7674	2.8452	3.0752	2.1806	4.0294	2.8435
H8	4.2957	3.8805	3.4049	2.8487	2.4143	2.2398	1.7823		1.1037	4.2917	3.8610	3.4080	2.4527	2.2171	4.2283	3.1859
C9	3.3375	3.1938	2.5086	2.2124	2.2121	1.5642	1.1068	1.1037		3.4230	2.7971	2.4345	2.1861	1.5498	3.8127	2.8183
H10	2.7734	2.4406	2.2345	4.2157	4.0890	3.4432	3.8983	4.2917	3.4230		1.7854	1.1048	2.4847	2.2190	2.9792	3.2817
H11	2.4397	3.0829	2.2070	3.3656	3.9655	2.9717	2.7674	3.8610	2.7971	1.7854		1.1061	3.0820	2.1741	3.2883	2.9666
C12	2.2170	2.1977	1.5564	3.2058	3.2972	2.4914	2.8452	3.4080	2.4345	1.1048	1.1061		2.1872	1.5457	3.0871	2.9002
H13	3.8717	2.8794	2.8035	3.9128	3.1194	2.8721	3.0752	2.4527	2.1861	2.4847	3.0820	2.1872		1.1055	2.6454	2.4386
C14	3.3822	2.9294	2.4355	3.3399	3.0796	2.4619	2.1806	2.2171	1.5498	2.2190	2.1741	1.5457	1.1055		2.4468	1.8731
H15	5.3026	4.8818	4.5256	5.6881	5.5034	4.8898	4.0294	4.2283	3.8127	2.9792	3.2883	3.0871	2.6454	2.4468		1.3681
S16	4.9597	4.7386	4.1718	4.8158	4.8169	4.1398	2.8435	3.1859	2.8183	3.2817	2.9666	2.9002	2.4386	1.8731	1.3681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.910	H1	C3	C6	112.277
H1	C3	C12	111.739	H2	C3	C6	110.247
H2	C3	C12	110.147	C3	C6	H4	111.615
C3	C6	H5	110.669	C3	C6	C9	106.228
C3	C12	H10	113.114	C3	C12	H11	110.844
C3	C12	C14	103.464	H4	C6	H5	106.773
H4	C6	C9	110.835	H5	C6	C9	110.784
C6	C3	C12	105.563	C6	C9	H7	110.354
C6	C9	H8	113.053	C6	C9	C14	104.479
H7	C9	H8	107.472	H7	C9	C14	109.198
H8	C9	C14	112.260	C9	C14	C12	103.713
C9	C14	H13	109.705	C9	C14	S16	110.491
H10	C12	H11	107.722	H10	C12	C14	112.632
H11	C12	C14	109.017	C12	C14	H13	110.065
C12	C14	S16	115.722	H13	C14	S16	107.080
C14	S16	H15	96.796

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.529
2	H	-0.578
3	C	1.091
4	H	-0.506
5	H	-0.519
6	C	1.084
7	H	-0.576
8	H	-0.558
9	C	1.136
10	H	-0.574
11	H	-0.551
12	C	1.196
13	H	-0.698
14	C	0.448
15	H	-0.047
16	S	0.180

	x	y	z	Total
	-1.599	0.619	0.639	1.830
CHELPG
AIM
ESP

	x	y	z
x	15.483	0.099	0.003
y	0.099	12.291	-0.044
z	0.003	-0.044	10.770

<r²>	237.670
(<r²>)^1/2	15.417

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)