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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XOlder CCCBDB versions
XIIGeometries
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
A B C
0.34520 0.34520 0.18925
Rotational Constants from 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 1.091 1 2 1998Kuc re
rCF 1.328 1 3 1998Kuc re
aFCF 108.58 3 1 4 1998Kuc re
aHCF 110.34838 2 1 3 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 0.3347
H2 0.0000 0.0000 1.4257
F3 0.0000 1.2455 -0.1272
F4 1.0786 -0.6228 -0.1272
F5 -1.0786 -0.6228 -0.1272

Atom - Atom Distances (Å)

  C1 H2 F3 F4 F5
C11.09101.32841.32841.3284
H21.09101.99071.99071.9907
F31.32841.99072.15732.1573
F41.32841.99072.15732.1573
F51.32841.99072.15732.1573

Calculated geometries for CHF3 (Methane, trifluoro-).
References
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squib reference DOI
1981Mee/Ozi:596 Meerts, W.L.; Ozier, I. "Avoided-crossing molecular-beam experiments on fluoroform (CF3H) and fluoroform-d (CF3D)." Journal of Chemical Physics. 75, 596-603 (1981) 10.1063/1.442075
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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