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Experimental data for CCl2O (Phosgene)

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Other names
Carbon dichloride oxide; Carbon oxychloride; Carbone; Carbonic chloride; Carbonic dichloride; Carbonio; Carbonyl chloride; Carbonyl dichloride; Carbonylchlorid; CG; Chloroformyl chloride; Fosgeen; Fosgen; Fosgene; Koolstofoxychloride; Phosgen; Phosgene;
INChI INChIKey SMILES IUPAC name
InChI=1S/CCl2O/c2-1(3)4 YGYAWVDWMABLBF-UHFFFAOYSA-N ClC(Cl)=O Phosgene
State Conformation
1A1 C2V
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 -220.37 3.30 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -218.37 3.30 kJ mol-1 JANAF
Entropy (298.15K) entropy 283.80   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.87   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 57.69   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 1827   1968Hop/Rus:3765 245.3 3.3 1968Hop/Rus:3765
2 A1 567   1968Hop/Rus:3765 14.5 1.9 1968Hop/Rus:3765
3 A1 285   1968Hop/Rus:3765 0.1 0.0 1968Hop/Rus:3765
4 B1 580   1968Hop/Rus:3765 4.9 2.0 1968Hop/Rus:3765
5 B2 849   1968Hop/Rus:3765 376.4 6.5 1968Hop/Rus:3765
6 B2 440   1968Hop/Rus:3765 0.2 0.0 1968Hop/Rus:3765

vibrational zero-point energy: 2274.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CCl2O (Phosgene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.26414 0.11591 0.08046 1966Herzberg

Calculated rotational constants for CCl2O (Phosgene).
Product of moments of inertia moments of inertia
1944612amu3Å6   8.9043221817495E-114gm3 cm6
Geometric Data
picture of Phosgene

Point Group C2v


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 1.737   2 3 1998Kuc re value
rCO 1.177   1 2 1998Kuc re value
aClCCl 111.91 3 2 4 1998Kuc
aOCCl 124.045 1 2 3 1998Kuc by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 1.1660
C2 0.0000 0.0000 0.0000
Cl3 0.0000 1.4415 0.9852
Cl4 0.0000 -1.4415 0.9852

Atom - Atom Distances bond lengths
Distances in Å
  O1 C2 Cl3 Cl4
O1   1.16601.45281.4528
C2 1.1660   1.74601.7460
Cl3 1.45281.7460   2.8830
Cl4 1.45281.74602.8830  

Calculated geometries for CCl2O (Phosgene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 Cl3 55.650 O1 C2 Cl4 55.650
Cl3 C2 Cl4 111.300

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Cl 2
C=O 1

Connectivity
Atom 1 Atom 2
O1 C2
C2 Cl3
C2 Cl4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.550 0.020 11.840   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 1A1 C2v True       1.170 NSRDS-NBS10   C2v 1 2
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 CCl2O (Phosgene).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for CCl2O (Phosgene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
6.790   1998Gus/Rui:163

Calculated electric dipole polarizability for CCl2O (Phosgene).

References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1968Hop/Rus:3765 MJ Hopper, JW Russell, J Overend "Vibrational Intensities. XVI. COF2, COCL2, COBr2" J. Chem. Phys. 48(8), 3765, 1968 10.1063/1.1669683
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
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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