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Experimental data for C5H10 (Cyclopentane)

22 02 02 11 45
Other names
Cyclopentane; Pentamethylene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 RGSFGYAAUTVSQA-UHFFFAOYSA-N C1CCCC1 Cyclopentane
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -77.10   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -44.50   kJ mol-1 TRC
Entropy (298.15K) entropy 292.86   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 15.02   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 82.80   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1' 2906   1974sve/kov      
2 A1' 1453   1974sve/kov      
3 A1' 886   1974sve/kov      
4 A1'' 1295   1974sve/kov      
5 A2' 1311   1974sve/kov      
6 A2'' 2966   1974sve/kov      
7 A2'' 545   1974sve/kov      
8 E1' 2878   1974sve/kov      
9 E1' 1462   1974sve/kov      
10 E1' 1312   1974sve/kov      
11 E1' 897   1974sve/kov      
12 E1'' 2966   1974sve/kov      
13 E1'' 1207   1974sve/kov      
14 E1'' 717   1974sve/kov      
15 E2' 2904   1974sve/kov      
16 E2' 1453   1974sve/kov      
17 E2' 1283   1974sve/kov      
18 E2' 1030   1974sve/kov      
19 E2' 628   1974sve/kov      
20 E2'' 2949   1974sve/kov      
21 E2'' 1350   1974sve/kov      
22 E2'' 1004   1974sve/kov      
23 E2'' 283   1974sve/kov      

vibrational zero-point energy: 30004.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H10 (Cyclopentane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C5H10 (Cyclopentane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Cyclopentane

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.114   1 12 1976Hellwege(II/7)
rCC 1.546   1 4 1976Hellwege(II/7)
aHCC 111.7 1 5 14 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H10 (Cyclopentane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 5

Connectivity
Atom 1 Atom 2
C1 C4
C1 C5
C1 H12
C1 H13
C2 C3
C2 C5
C2 H6
C2 H7
C3 C4
C3 H8
C3 H9
C4 H10
C4 H11
C5 H14
C5 H15
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.330 0.150 11.010   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A C1 True           C1 3 5
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C5H10 (Cyclopentane).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A C1 True       C1 3 5

Calculated electric quadrupole moments for C5H10 (Cyclopentane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
9.170   1998Gus/Rui:163

Calculated electric dipole polarizability for C5H10 (Cyclopentane).
References
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squib reference DOI
1974sve/kov L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974  
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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