return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H5F (fluoroethane) 1A' CS

1910171554
InChI=1S/C2H5F/c1-2-3/h2H2,1H3 INChIKey=UHCBBWUQDAVSMS-UHFFFAOYSA-N

B3LYP/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5655 0.0000   0.0513 -0.5632 0.0000
C2 1.1393 -0.4518 0.0000   -1.1756 0.3466 0.0000
F3 -1.2408 -0.1085 0.0000   1.2258 0.2206 0.0000
H4 0.0235 1.2017 0.8949   0.0856 -1.1989 0.8949
H5 0.0235 1.2017 -0.8949   0.0856 -1.1989 -0.8949
H6 2.1064 0.0697 0.0000   -2.0914 -0.2605 0.0000
H7 1.0888 -1.0895 0.8902   -1.1832 0.9863 0.8902
H8 1.0888 -1.0895 -0.8902   -1.1832 0.9863 -0.8902
Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6 H7 H8
C1 1.5274 1.4120 1.0982 1.0982 2.1640 2.1719 2.1719
C2 1.5274 2.4047 2.1863 2.1863 1.0988 1.0963 1.0963
F3 1.4120 2.4047 2.0287 2.0287 3.3519 2.6799 2.6799
H4 1.0982 2.1863 2.0287 1.7898 2.5339 2.5268 3.0938
H5 1.0982 2.1863 2.0287 1.7898 2.5339 3.0938 2.5268
H6 2.1640 1.0988 3.3519 2.5339 2.5339 1.7810 1.7810
H7 2.1719 1.0963 2.6799 2.5268 3.0938 1.7810 1.7805
H8 2.1719 1.0963 2.6799 3.0938 2.5268 1.7810 1.7805
Maximum atom distance is 3.3519Å between atoms F3 and H6.
picture of fluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F3 109.729
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.903 C1 C2 H7 110.677
C1 C2 H8 110.677 C2 C1 H4 111.709
C2 C1 H5 111.709 F3 C1 H4 107.175
F3 C1 H5 107.175 H4 C1 H5 109.142
H6 C2 H7 108.461 H6 C2 H8 108.461
H7 C2 H8 108.597

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.