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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
A B C
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
C11.49801.08101.36401.36402.13852.13852.1385
C21.49802.13852.35562.35561.08101.08101.0810
H31.08102.13851.97071.97073.03972.48622.4862
F41.36402.35561.97072.24302.65022.62863.2903
F51.36402.35561.97072.24302.65023.29032.6286
H62.13851.08103.03972.65022.65021.74891.7489
H72.13851.08102.48622.62863.29031.74891.7462
H82.13851.08102.48623.29032.62861.74891.7462

Calculated geometries for CH3CHF2 (Ethane, 1,1-difluoro-).


References
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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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