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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C2H5F (fluoroethane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
1.20318 0.31237 0.27351
Rotational Constants from 1955Kra/Dai:184
Calculated rotational constants for C2H5F (fluoroethane).

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 1.505 1 2 1976Hellwege(II/7) rs
rCF 1.398 1 3 1976Hellwege(II/7) rs
rCH 1.095 1 4 1976Hellwege(II/7) rs
rCH 1.090 2 7 1976Hellwege(II/7) rs
rCH 1.091 2 6 1976Hellwege(II/7) rs
aCCF 109.7 2 1 3 1976Hellwege(II/7) rs
aHCF 106.1 3 1 4 1976Hellwege(II/7) rs
aHCC 112.9 2 1 4 1976Hellwege(II/7) rs
aHCH 108.8 4 1 5 1976Hellwege(II/7) rs
aHCC 109.7 1 2 6 1976Hellwege(II/7) rs
aHCH 108.9 7 2 8 1976Hellwege(II/7) rs
aHCH 108.7 6 2 7 1976Hellwege(II/7) rs
aHCC 110.4 1 2 7 by symmetry
dHCCF 118.03 3 2 1 4 from symmetry
dHCCH 119.77 6 1 2 7 from symmetry
picture of fluoroethane

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 1
H-C 5

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5577 0.0000
C2 1.1298 -0.4366 0.0000
F3 -1.2233 -0.1190 0.0000
H4 -0.0067 1.1950 0.8904
H5 -0.0067 1.1950 -0.8904
H6 2.0845 0.0915 0.0000
H7 1.0799 -1.0684 0.8868
H8 1.0799 -1.0684 -0.8868

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6 H7 H8
C11.50501.39801.09501.09502.13602.14402.1440
C21.50502.37442.17872.17871.09101.09001.0900
F31.39802.37441.99991.99993.31452.64432.6443
H41.09502.17871.99991.78082.52662.51073.0761
H51.09502.17871.99991.78082.52663.07612.5107
H62.13601.09103.31452.52662.52661.77231.7723
H72.14401.09002.64432.51073.07611.77231.7736
H82.14401.09002.64433.07612.51071.77231.7736

Calculated geometries for C2H5F (fluoroethane).


References
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squib reference DOI
1955Kra/Dai:184 J Kraitchman, BP Dailey "The Microwave Spectrum of Ethyl Fluoride" J. Chem. Phys. 23, 184, 1955 10.1063/1.1740525
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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