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Geometry for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-) 1A' CS

1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6151 0.0000   -0.0124 0.6149 0.0000
C2 1.0057 -0.5256 0.0000   1.0162 -0.5052 0.0000
Cl3 -1.6737 -0.0532 0.0000   -1.6722 -0.0870 0.0000
F4 2.2707 0.0222 0.0000   2.2698 0.0681 0.0000
H5 0.1074 1.2343 0.8909   0.0825 1.2362 0.8909
H6 0.1074 1.2343 -0.8909   0.0825 1.2362 -0.8909
H7 0.8833 -1.1502 0.8916   0.9064 -1.1321 0.8916
H8 0.8833 -1.1502 -0.8916   0.9064 -1.1321 -0.8916
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C1 1.5207 1.8021 2.3468 1.0902 1.0902 2.1659 2.1659
C2 1.5207 2.7207 1.3785 2.1675 2.1675 1.0955 1.0955
Cl3 1.8021 2.7207 3.9451 2.3714 2.3714 2.9217 2.9217
F4 2.3468 1.3785 3.9451 2.6349 2.6349 2.0234 2.0234
H5 1.0902 2.1675 2.3714 2.6349 1.7817 2.5076 3.0765
H6 1.0902 2.1675 2.3714 2.6349 1.7817 3.0765 2.5076
H7 2.1659 1.0955 2.9217 2.0234 2.5076 3.0765 1.7832
H8 2.1659 1.0955 2.9217 2.0234 3.0765 2.5076 1.7832
Maximum atom distance is 3.9451Å between atoms Cl3 and F4.
picture of Ethane, 1-chloro-2-fluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 108.052 C2 C1 Cl3 110.045
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.517 C1 C2 H8 110.517
C2 C1 H5 110.876 C2 C1 H6 110.876
Cl3 C1 H5 107.713 Cl3 C1 H6 107.713
F4 C2 H7 109.397 F4 C2 H8 109.397
H5 C1 H6 109.511 H7 C2 H8 108.941

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