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II.A.1. (XV.A.)

Listing of experimental data for Cl2 (Chlorine diatomic)

Other names
Bertholite; Chloor; Chlor; Chlore; Chlorine; Chlorine mol.; Cloro; Molecular chlorine; UN 1017; dichlorine;
INChI SMILES IUPAC name
InChI=1/Cl2/c1-2 ClCl dichlorine
State Conformation
1Σg D*H
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 0.00 0.00 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation 0.00 0.00 kJ mol-1 CODATA
Entropy (298.15K) entropy 223.08   J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.18 0.00 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 33.95   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σg 560 VEEL5      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
559.751 2.69427 -0.0033253 0.24415 0.001516 279.2222 2007Iri:389

vibrational zero-point energy: 279.9 cm-1
Calculated vibrational frequencies for Cl2 (Chlorine diatomic).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.24399   1979HUB/HER

Calculated rotational constants for Cl2 (Chlorine diatomic).

Product of moments of inertia moments of inertia
69.09148amu Å2   1.147309E-38gm cm2

Geometric Data
picture of Chlorine diatomic

Point Group D∞h

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
rClCl 1.988   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Cl1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.9879

Atom - Atom Distances bond lengths
Distances in Å
  Cl1 Cl2
Cl1   1.9879
Cl2 1.9879  

Calculated geometries for Cl2 (Chlorine diatomic).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Cl-Cl 1

Connectivity
Atom 1 Atom 2
Cl1 Cl2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σg

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.481 0.003 11.490   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.500 0.200 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
-1.509 -1.509 3.019 1998Gra/Imr:49 10.07+-0.16 E-40 Cm^2

Calculated electric quadrupole moments for Cl2 (Chlorine diatomic).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
1998Gra/Imr:49 C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56 10.1080/002689798169429
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
CODATA Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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