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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

B3PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3208 0.1675 0.0000   -0.0508 0.0000 0.3583
C2 -0.8979 1.0452 0.0000   1.3726 0.0000 -0.1207
H3 1.2769 0.7116 0.0000   -0.1656 0.0000 1.4524
F4 0.3208 -0.6542 1.1038   -0.7186 1.1038 -0.1204
F5 0.3208 -0.6542 -1.1038   -0.7186 -1.1038 -0.1204
H6 -1.8012 0.4231 0.0000   1.3933 0.0000 -1.2174
H7 -0.8936 1.6819 0.8933   1.8876 0.8933 0.2538
H8 -0.8936 1.6819 -0.8933   1.8876 -0.8933 0.2538
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5018 1.1001 1.3760 1.3760 2.1373 2.1369 2.1369
C2 1.5018 2.2002 2.3646 2.3646 1.0968 1.0970 1.0970
H3 1.1001 2.2002 1.9995 1.9995 3.0916 2.5398 2.5398
F4 1.3760 2.3646 1.9995 2.2076 2.6233 2.6413 3.3046
F5 1.3760 2.3646 1.9995 2.2076 2.6233 3.3046 2.6413
H6 2.1373 1.0968 3.0916 2.6233 2.6233 1.7907 1.7907
H7 2.1369 1.0970 2.5398 2.6413 3.3046 1.7907 1.7866
H8 2.1369 1.0970 2.5398 3.3046 2.6413 1.7907 1.7866
Maximum atom distance is 3.3046Å 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 110.424 C2 C1 F5 110.424
F4 C1 F5 106.673
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.682 C1 C2 H7 109.636
C1 C2 H8 109.636 C2 C1 H3 114.593
H3 C1 F4 107.178 H3 C1 F5 107.178
H6 C2 H7 109.418 H6 C2 H8 109.418
H7 C2 H8 109.037

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