National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 HCF (Fluoromethylene)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
15.55000 1.22100 1.12600
Rotational Constants from 1966Herzberg
Calculated rotational constants for HCF (Fluoromethylene).

Point Group Cs

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
rCH 1.138 1 2 1998Kuc
rCF 1.305 2 3 1998Kuc
aHCF 104.1 1 2 3 1998Kuc
picture of Fluoromethylene

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
H1 -1.0347 0.9940 0.0000
C2 0.0690 0.7167 0.0000
F3 0.0690 -0.5883 0.0000

Atom - Atom Distances (Å)

  H1 C2 F3

Calculated geometries for HCF (Fluoromethylene).
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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  

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