National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CCl2O (Phosgene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.26414 0.11591 0.08046
Rotational Constants from 1966Herzberg
Calculated rotational constants for CCl2O (Phosgene).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value 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
picture of Phosgene

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

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 (Å)

  O1 C2 Cl3 Cl4
O11.16601.45281.4528
C21.16601.74601.7460
Cl31.45281.74602.8830
Cl41.45281.74602.8830

Calculated geometries 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  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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