National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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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
A B C
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
C11.29721.2972
F21.29722.0563
F31.29722.0563

Calculated geometries for CF2 (Difluoromethylene).
References
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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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