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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

B3LYPultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3239 0.1648 0.0000   0.1892 0.2629 0.1648
C2 -0.9034 1.0382 0.0000   -0.5277 -0.7333 1.0382
H3 1.2747 0.7263 0.0000   0.7445 1.0346 0.7263
F4 0.3239 -0.6500 1.1043   1.0855 -0.3821 -0.6500
F5 0.3239 -0.6500 -1.1043   -0.7071 0.9079 -0.6500
H6 -1.8018 0.4026 0.0000   -1.0524 -1.4625 0.4026
H7 -0.9134 1.6766 0.8958   0.1936 -1.2646 1.6766
H8 -0.9134 1.6766 -0.8958   -1.2606 -0.2181 1.6766
Atom - Atom Distances (Å)
  C1 C2 H3 F4 F5 H6 H7 H8
C1 1.5064 1.1042 1.3724 1.3724 2.1389 2.1492 2.1492
C2 1.5064 2.2003 2.3613 2.3613 1.1005 1.1001 1.1001
H3 1.1042 2.2003 2.0044 2.0044 3.0934 2.5481 2.5481
F4 1.3724 2.3613 2.0044 2.2085 2.6165 2.6434 3.3082
F5 1.3724 2.3613 2.0044 2.2085 2.6165 3.3082 2.6434
H6 2.1389 1.1005 3.0934 2.6165 2.6165 1.7930 1.7930
H7 2.1492 1.1001 2.5481 2.6434 3.3082 1.7930 1.7917
H8 2.1492 1.1001 2.5481 3.3082 2.6434 1.7930 1.7917
Maximum atom distance is 3.3082Å 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 110.137 C2 C1 F5 110.137
F4 C1 F5 107.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.278 C1 C2 H7 110.113
C1 C2 H8 110.113 C2 C1 H3 113.995
H3 C1 F4 107.574 H3 C1 F5 107.574
H6 C2 H7 109.133 H6 C2 H8 109.133
H7 C2 H8 109.048

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