National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CF2 (Difluoromethylene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.95050 0.41977 0.36753
Rotational Constants from 1997Pou/Pau:5327
Calculated rotational constants for CF2 (Difluoromethylene).

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
rCF 1.297 1 2 1997Pou/Pau:5327
aFCF 104.858 2 1 3 1997Pou/Pau:5327
picture of Difluoromethylene

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5932
F2 0.0000 1.0282 -0.1977
F3 0.0000 -1.0282 -0.1977

Atom - Atom Distances (Å)

  C1 F2 F3

Calculated geometries for CF2 (Difluoromethylene).
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squib reference DOI
1997Pou/Pau:5327 JC Poutsma, JA Paulino, RR Squires "Absolute Heats of Formation of CHCl, CHF, CClF. A Gas-Phase Experimental and G2 Theroretical Study" J. Phys. Chem. A 1997, 101, 5327-5336 10.1021/jp970778f

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