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 CH3CHF2 (Ethane, 1,1-difluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.31662 0.29896 0.17247
Rotational Constants from 1954Sol/Dai:2042
Calculated rotational constants for CH3CHF2 (Ethane, 1,1-difluoro-).

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
rCC 1.498 1 2 1980Bea/Jon:105
rCF 1.364 1 4 1980Bea/Jon:105
rCH 1.081 2 6 1980Bea/Jon:105
aHCC 111 1 2 6 1980Bea/Jon:105
aCCF 110.7 2 1 4 1980Bea/Jon:105
aFCF 107.4 4 1 5 1980Bea/Jon:105
aHCF 108.5 3 1 4 1980Bea/Jon:105
aHCH 107.9 6 2 7 1980Bea/Jon:105
picture of Ethane, 1,1-difluoro-

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 2
H-C 4

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.3353 0.0000
C2 -1.3064 -0.3978 0.0000
H3 -0.1560 1.4049 0.0000
F4 0.7182 0.0406 1.1215
F5 0.7182 0.0406 -1.1215
H6 -1.1503 -1.4675 0.0000
H7 -1.8919 -0.1460 0.8731
H8 -1.8919 -0.1460 -0.8731

Atom - Atom Distances (Å)

  C1 C2 H3 F4 F5 H6 H7 H8

Calculated geometries for CH3CHF2 (Ethane, 1,1-difluoro-).
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squib reference DOI
1954Sol/Dai:2042 Solimene, N.; Dailey, B.P. "Microwave Spectrum of 1,1-Difluoroethane." Journal of Physical Chemistry. 22, 2042-2044 (1954) 10.1063/1.1739988
1980Bea/Jon:105 Beagly, B., Jones, M., Houldsworth, N., A Gas-Phase Electron Diffraction Study of the Molecular Structure of 1,1-Difluoroethane, J. of Mol. Struct., Vol. 62, pgs. 105-109 10.1016/0022-2860(80)85228-8

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