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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 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
C11.09801.33201.33201.3320
H21.09801.98051.98051.9805
F31.33201.98052.18402.1840
F41.33201.98052.18402.1840
F51.33201.98052.18402.1840

Calculated geometries for CHF3 (Methane, trifluoro-).


References
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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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