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 CHF3 (Methane, trifluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.34520 0.34520 0.18925
Rotational Constants from 1949Gil/Edw:1014, 1981Mee/Ozi:596
Calculated rotational constants for CHF3 (Methane, trifluoro-).

Point Group C3v

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 1.098 1 2 1952Gho/Tra:605
rCF 1.332 1 3 1952Gho/Tra:605
aFCF 108.8 3 1 4 1952Gho/Tra:605
aHCF 110.1 2 1 3 1952Gho/Tra:605 from symmetry
picture of Methane, trifluoro-

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 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3086
H2 0.0000 0.0000 1.4066
F3 0.0000 1.2609 -0.1207
F4 1.0920 -0.6305 -0.1207
F5 -1.0920 -0.6305 -0.1207

Atom - Atom Distances (Å)

  C1 H2 F3 F4 F5

Calculated geometries for CHF3 (Methane, trifluoro-).
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squib reference DOI
1952Gho/Tra:605 Ghosh, S., Trambarulo, R., Gordy, W., Microwave Spectra and Molecular Structures of Fluoroform, Chloroform, and Methyl Chloroform, J. of Chem. Phys., Vol. 20, #4, pgs. 605-607 10.1063/1.1700501

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