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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/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3220 0.1703 0.0000   0.1868 0.2623 0.1703
C2 -0.9013 1.0476 0.0000   -0.5230 -0.7341 1.0476
H3 1.2787 0.7115 0.0000   0.7419 1.0414 0.7115
F4 0.3220 -0.6561 1.1080   1.0893 -0.3807 -0.6561
F5 0.3220 -0.6561 -1.1080   -0.7156 0.9052 -0.6561
H6 -1.8032 0.4229 0.0000   -1.0463 -1.4686 0.4229
H7 -0.8978 1.6844 0.8938   0.2070 -1.2499 1.6844
H8 -0.8978 1.6844 -0.8938   -1.2489 -0.2126 1.6844
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5055 1.0991 1.3823 1.3823 2.1402 2.1400 2.1400
C2 1.5055 2.2058 2.3722 2.3722 1.0972 1.0974 1.0974
H3 1.0991 2.2058 2.0033 2.0033 3.0954 2.5461 2.5461
F4 1.3823 2.3722 2.0033 2.2161 2.6284 2.6480 3.3126
F5 1.3823 2.3722 2.0033 2.2161 2.6284 3.3126 2.6480
H6 2.1402 1.0972 3.0954 2.6284 2.6284 1.7916 1.7916
H7 2.1400 1.0974 2.5461 2.6480 3.3126 1.7916 1.7876
H8 2.1400 1.0974 2.5461 3.3126 2.6480 1.7916 1.7876
Maximum atom distance is 3.3126Å 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 110.391 C2 C1 F5 110.391
F4 C1 F5 106.568
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.639 C1 C2 H7 109.606
C1 C2 H8 109.606 C2 C1 H3 114.852
H3 C1 F4 107.121 H3 C1 F5 107.121
H6 C2 H7 109.453 H6 C2 H8 109.453
H7 C2 H8 109.068

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