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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3314 0.1927 0.0000   -0.0386 0.0000 0.3814
C2 -0.9256 1.0601 0.0000   1.4016 0.0000 -0.1271
H3 1.2960 0.7237 0.0000   -0.1749 0.0000 1.4740
F4 0.3314 -0.6694 1.1482   -0.7365 1.1482 -0.1246
F5 0.3314 -0.6694 -1.1482   -0.7365 -1.1482 -0.1246
H6 -1.8172 0.4138 0.0000   1.4017 0.0000 -1.2283
H7 -0.9396 1.6981 0.8988   1.9264 0.8988 0.2361
H8 -0.9396 1.6981 -0.8988   1.9264 -0.8988 0.2361
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5273 1.1011 1.4359 1.4359 2.1600 2.1656 2.1656
C2 1.5273 2.2469 2.4269 2.4269 1.1012 1.1024 1.1024
H3 1.1011 2.2469 2.0468 2.0468 3.1286 2.5991 2.5991
F4 1.4359 2.4269 2.0468 2.2965 2.6662 2.6988 3.3781
F5 1.4359 2.4269 2.0468 2.2965 2.6662 3.3781 2.6988
H6 2.1600 1.1012 3.1286 2.6662 2.6662 1.7965 1.7965
H7 2.1656 1.1024 2.5991 2.6988 3.3781 1.7965 1.7976
H8 2.1656 1.1024 2.5991 3.3781 2.6988 1.7965 1.7976
Maximum atom distance is 3.3781Å 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 109.938 C2 C1 F5 109.938
F4 C1 F5 106.201
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.455 C1 C2 H7 109.828
C1 C2 H8 109.828 C2 C1 H3 116.560
H3 C1 F4 106.831 H3 C1 F5 106.831
H6 C2 H7 109.234 H6 C2 H8 109.234
H7 C2 H8 109.245

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