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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
A B C
     
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
C11.49401.08101.08101.08102.34972.34972.3497
C21.49402.14722.14722.14721.34001.34001.3400
H31.08102.14721.73601.73603.28582.65672.6567
H41.08102.14721.73601.73602.65673.28582.6567
H51.08102.14721.73601.73602.65672.65673.2858
F62.34971.34003.28582.65672.65672.15352.1535
F72.34971.34002.65673.28582.65672.15352.1535
F82.34971.34002.65672.65673.28582.15352.1535

Calculated geometries for CH3CF3 (Ethane, 1,1,1-trifluoro-).


References
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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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