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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3231 0.1698 0.0000   -0.0517 0.0000 0.3613
C2 -0.9031 1.0441 0.0000   1.3752 0.0000 -0.1203
H3 1.2749 0.7098 0.0000   -0.1715 0.0000 1.4490
F4 0.3231 -0.6538 1.1082   -0.7192 1.1082 -0.1211
F5 0.3231 -0.6538 -1.1082   -0.7192 -1.1082 -0.1211
H6 -1.7993 0.4183 0.0000   1.3930 0.0000 -1.2133
H7 -0.9062 1.6786 0.8903   1.8913 0.8903 0.2488
H8 -0.9062 1.6786 -0.8903   1.8913 -0.8903 0.2488
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5060 1.0943 1.3807 1.3807 2.1369 2.1402 2.1402
C2 1.5060 2.2035 2.3695 2.3695 1.0931 1.0933 1.0933
H3 1.0943 2.2035 1.9983 1.9983 3.0880 2.5473 2.5473
F4 1.3807 2.3695 1.9983 2.2164 2.6234 2.6456 3.3084
F5 1.3807 2.3695 1.9983 2.2164 2.6234 3.3084 2.6456
H6 2.1369 1.0931 3.0880 2.6234 2.6234 1.7829 1.7829
H7 2.1402 1.0933 2.5473 2.6456 3.3084 1.7829 1.7806
H8 2.1402 1.0933 2.5473 3.3084 2.6456 1.7829 1.7806
Maximum atom distance is 3.3084Å 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 110.260 C2 C1 F5 110.260
F4 C1 F5 106.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.585 C1 C2 H7 109.835
C1 C2 H8 109.835 C2 C1 H3 114.940
H3 C1 F4 107.118 H3 C1 F5 107.118
H6 C2 H7 109.264 H6 C2 H8 109.264
H7 C2 H8 109.040

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