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Geometry for CH3CHF2 (Ethane, 1,1-difluoro-) 1A' CS

1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3215 0.1657 0.0000   0.1874 0.2613 0.1657
C2 -0.8986 1.0439 0.0000   -0.5238 -0.7301 1.0439
H3 1.2685 0.7101 0.0000   0.7394 1.0307 0.7101
F4 0.3215 -0.6526 1.1044   1.0848 -0.3825 -0.6526
F5 0.3215 -0.6526 -1.1044   -0.7099 0.9050 -0.6526
H6 -1.7957 0.4244 0.0000   -1.0467 -1.4590 0.4244
H7 -0.8992 1.6771 0.8875   0.1970 -1.2479 1.6771
H8 -0.8992 1.6771 -0.8875   -1.2452 -0.2133 1.6771
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5033 1.0923 1.3745 1.3745 2.1330 2.1359 2.1359
C2 1.5033 2.1926 2.3636 2.3636 1.0902 1.0902 1.0902
H3 1.0923 2.1926 1.9934 1.9934 3.0775 2.5341 2.5341
F4 1.3745 2.3636 1.9934 2.2088 2.6196 2.6391 3.2993
F5 1.3745 2.3636 1.9934 2.2088 2.6196 3.2993 2.6391
H6 2.1330 1.0902 3.0775 2.6196 2.6196 1.7778 1.7778
H7 2.1359 1.0902 2.5341 2.6391 3.2993 1.7778 1.7749
H8 2.1359 1.0902 2.5341 3.2993 2.6391 1.7778 1.7749
Maximum atom distance is 3.2993Å between atoms F4 and H8.
picture of Ethane, 1,1-difluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F4 110.352 C2 C1 F5 110.352
F4 C1 F5 106.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.629 C1 C2 H7 109.862
C1 C2 H8 109.862 C2 C1 H3 114.358
H3 C1 F4 107.261 H3 C1 F5 107.261
H6 C2 H7 109.244 H6 C2 H8 109.244
H7 C2 H8 108.982

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