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Experimental data for CCl (carbon monochloride)

22 02 02 11 45
Other names
Chloromethylidyne;
INChI INChIKey SMILES IUPAC name
InChI=1S/CCl/c1-2 BBFYMZCRBPASGM-UHFFFAOYSA-N [C]Cl
State Conformation
2Π C*V
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 439.57 40.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 435.81 40.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 224.55   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.40   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 32.27   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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 866 877 2007Iri:389      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
876.8975 5.44698 0.02607 0.697137 6.85277E-03 437.3613 2007Iri:389

vibrational zero-point energy: 433.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CCl (carbon monochloride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/CCl.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.69714   2007Iri:389

Calculated rotational constants for CCl (carbon monochloride).
Product of moments of inertia moments of inertia
24.18123amu Å2   4.01545E-39gm cm2
Geometric Data
picture of carbon monochloride

Point Group C∞v


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
rCCl 1.649   1 2 NISTdiatomic r0

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 1.6450

Atom - Atom Distances bond lengths
Distances in Å
  C1 Cl2
C1   1.6450
Cl2 1.6450  

Calculated geometries for CCl (carbon monochloride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 Cl2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Π
134.92 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.900 0.200     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 2Π C∞v True           C∞v 1 1
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 CCl (carbon monochloride).
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 2Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CCl (carbon monochloride).

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 10.1007/978-1-4757-0961-2
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at cccbdb@nist.gov


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