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	hartrees
Energy at 0K	-594.730279
Energy at 298.15K	-594.741815
Nuclear repulsion energy	301.982654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2995	61.37
2	A	3103	2984	18.74
3	A	3098	2979	6.98
4	A	3085	2967	21.40
5	A	3064	2947	38.63
6	A	3055	2938	30.34
7	A	3049	2932	18.28
8	A	3044	2927	14.46
9	A	3039	2922	7.90
10	A	2689	2586	4.75
11	A	1514	1455	1.31
12	A	1491	1434	5.99
13	A	1488	1431	3.86
14	A	1480	1423	0.93
15	A	1352	1300	4.31
16	A	1342	1291	0.70
17	A	1330	1279	1.02
18	A	1320	1269	2.04
19	A	1295	1246	0.27
20	A	1272	1223	12.06
21	A	1262	1214	2.24
22	A	1226	1179	4.98
23	A	1199	1153	0.38
24	A	1167	1122	3.82
25	A	1117	1074	0.27
26	A	1058	1018	1.04
27	A	991	953	0.36
28	A	979	942	0.07
29	A	961	924	3.13
30	A	937	901	0.59
31	A	900	865	1.63
32	A	871	838	4.25
33	A	827	795	3.52
34	A	808	777	1.92
35	A	748	719	1.68
36	A	625	601	0.47
37	A	459	441	0.33
38	A	363	349	1.06
39	A	246	237	2.61
40	A	199	191	14.91
41	A	161	155	0.59
42	A	40	39	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.223	-0.693
H2	-2.236	1.109	1.021
C3	-1.903	0.774	0.036
H4	-2.440	-1.141	-0.905
H5	-2.404	-1.196	0.843
C6	-1.903	-0.773	-0.029
H7	-0.123	-1.425	-1.103
H8	-0.209	-2.083	0.526
C9	-0.422	-1.199	-0.075
H10	-0.197	2.156	0.247
H11	-0.225	1.252	-1.266
C12	-0.447	1.191	-0.197
H13	0.309	0.086	1.495
C14	0.346	0.035	0.404
H15	2.505	1.077	0.470
S16	2.099	-0.076	-0.091

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7512	1.0905	2.3770	2.8704	2.2095	3.6355	4.2465	3.3016	2.7258	2.4234	2.1900	3.7975	3.3424	5.2182	4.8924
H2	1.7512		1.0922	2.9685	2.3188	2.1814	3.9240	3.8136	3.1333	2.4183	3.0479	2.1654	2.7834	2.8633	4.7727	4.6290
C3	1.0905	1.0922		2.1996	2.1872	1.5488	3.0502	3.3576	2.4695	2.2057	2.1769	1.5328	2.7380	2.3960	4.4403	4.0934
H4	2.3770	2.9685	2.1996		1.7485	1.0905	2.3431	2.8129	2.1827	4.1499	3.2804	3.1477	3.8495	3.2944	5.5913	4.7322
H5	2.8704	2.3188	2.1872	1.7485		1.0909	3.0069	2.3889	2.1845	4.0572	3.8972	3.2572	3.0710	3.0446	5.4230	4.7332
C6	2.2095	2.1814	1.5488	1.0905	1.0909		2.1788	2.2123	1.5419	3.4009	2.9064	2.4508	2.8205	2.4285	4.8070	4.0626
H7	3.6355	3.9240	3.0502	2.3431	3.0069	2.1788		1.7581	1.0938	3.8274	2.6845	2.7870	3.0356	2.1492	3.9547	2.7887
H8	4.2465	3.8136	3.3576	2.8129	2.3889	2.2123	1.7581		1.0901	4.2475	3.7858	3.3606	2.4311	2.1921	4.1656	3.1195
C9	3.3016	3.1333	2.4695	2.1827	2.1845	1.5419	1.0938	1.0901		3.3771	2.7318	2.3924	2.1560	1.5294	3.7474	2.7592
H10	2.7258	2.4183	2.2057	4.1499	4.0572	3.4009	3.8274	4.2475	3.3771		1.7621	1.0912	2.4690	2.1950	2.9181	3.2196
H11	2.4234	3.0479	2.1769	3.2804	3.8972	2.9064	2.6845	3.7858	2.7318	1.7621		1.0932	3.0439	2.1438	3.2402	2.9231
C12	2.1900	2.1654	1.5328	3.1477	3.2572	2.4508	2.7870	3.3606	2.3924	1.0912	1.0932		2.1571	1.5248	3.0285	2.8452
H13	3.7975	2.7834	2.7380	3.8495	3.0710	2.8205	3.0356	2.4311	2.1560	2.4690	3.0439	2.1571		1.0927	2.6182	2.3967
C14	3.3424	2.8633	2.3960	3.2944	3.0446	2.4285	2.1492	2.1921	1.5294	2.1950	2.1438	1.5248	1.0927		2.3989	1.8249
H15	5.2182	4.7727	4.4403	5.5913	5.4230	4.8070	3.9547	4.1656	3.7474	2.9181	3.2402	3.0285	2.6182	2.3989		1.3455
S16	4.8924	4.6290	4.0934	4.7322	4.7332	4.0626	2.7887	3.1195	2.7592	3.2196	2.9231	2.8452	2.3967	1.8249	1.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.701	H1	C3	C6	112.526
H1	C3	C12	112.088	H2	C3	C6	110.174
H2	C3	C12	110.026	C3	C6	H4	111.728
C3	C6	H5	110.708	C3	C6	C9	106.076
C3	C12	H10	113.326	C3	C12	H11	110.878
C3	C12	C14	103.180	H4	C6	H5	106.559
H4	C6	C9	110.863	H5	C6	C9	110.981
C6	C3	C12	105.366	C6	C9	H7	110.356
C6	C9	H8	113.277	C6	C9	C14	104.506
H7	C9	H8	107.226	H7	C9	C14	108.902
H8	C9	C14	112.537	C9	C14	C12	103.127
C9	C14	H13	109.493	C9	C14	S16	110.375
H10	C12	H11	107.549	H10	C12	C14	113.030
H11	C12	C14	108.823	C12	C14	H13	109.895
C12	C14	S16	115.997	H13	C14	S16	107.809
C14	S16	H15	97.182

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3PW91/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	0.088
2	H	0.086
3	C	-0.179
4	H	0.089
5	H	0.089
6	C	-0.170
7	H	0.094
8	H	0.100
9	C	-0.169
10	H	0.089
11	H	0.092
12	C	-0.146
13	H	0.104
14	C	-0.082
15	H	0.092
16	S	-0.176

	x	y	z	Total
	-1.531	0.688	0.648	1.799
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	229.403
(<r²>)^1/2	15.146

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)