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 CH3CF3 (Ethane, 1,1,1-trifluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for CH3CF3 (Ethane, 1,1,1-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
rCC 1.494 1 2 1979Bea/Jon:215
rCF 1.340 2 6 1979Bea/Jon:215
rCH 1.081 1 3 1979Bea/Jon:215
aCCF 111.9 1 2 6 1979Bea/Jon:215
aHCC 112 2 1 3 1979Bea/Jon:215
aFCF 106.93 6 2 7 1979Bea/Jon:215 from symmetry
aHCH 106.8 3 1 4 1979Bea/Jon:215 from symmetry
picture of Ethane, 1,1,1-trifluoro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
C-F 3
H-C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.4662
C2 0.0000 0.0000 -0.0278
H3 0.0000 -1.0023 1.8712
H4 0.8680 0.5011 1.8712
H5 -0.8680 0.5011 1.8712
F6 0.0000 1.2433 -0.5276
F7 -1.0767 -0.6217 -0.5276
F8 1.0767 -0.6217 -0.5276

Atom - Atom Distances (Å)

  C1 C2 H3 H4 H5 F6 F7 F8

Calculated geometries for CH3CF3 (Ethane, 1,1,1-trifluoro-).
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squib reference DOI
1979Bea/Jon:215 Beagly, B., Jones, M., Zanjanchi, M., On the Molecular Structure of 1,1,1-trifluoroethane. A Modern Gas-Phase Electron Diffraction Study, J. of Mol. Struct., Vol. 56, pgs. 215-219 10.1016/0022-2860(79)80158-1

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