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Geometry for C6H4F2 (orthodifluorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N

HF/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6960 -0.5435   -0.5435 0.6960 0.0000
C2 0.0000 -0.6960 -0.5435   -0.5435 -0.6960 -0.0000
C3 0.0000 -1.4099 0.6563   0.6563 -1.4099 -0.0000
C4 0.0000 -0.7043 1.8731   1.8731 -0.7043 -0.0000
C5 0.0000 0.7043 1.8731   1.8731 0.7043 0.0000
C6 0.0000 1.4099 0.6563   0.6563 1.4099 0.0000
F7 0.0000 1.3470 -1.7044   -1.7044 1.3470 0.0000
F8 0.0000 -1.3470 -1.7044   -1.7044 -1.3470 -0.0000
H9 0.0000 -2.4858 0.6218   0.6218 -2.4858 -0.0000
H10 0.0000 -1.2484 2.8024   2.8024 -1.2484 -0.0000
H11 0.0000 1.2484 2.8024   2.8024 1.2484 0.0000
H12 0.0000 2.4858 0.6218   0.6218 2.4858 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3921 2.4238 2.7930 2.4166 1.3961 1.3309 2.3498 3.3885 3.8699 3.3912 2.1356
C2 1.3921 1.3961 2.4166 2.7930 2.4238 2.3498 1.3309 2.1356 3.3912 3.8699 3.3885
C3 2.4238 1.3961 1.4066 2.4393 2.8198 3.6295 2.3615 1.0764 2.1522 3.4164 3.8958
C4 2.7930 2.4166 1.4066 1.4086 2.4393 4.1238 3.6347 2.1770 1.0769 2.1625 3.4267
C5 2.4166 2.7930 2.4393 1.4086 1.4066 3.6347 4.1238 3.4267 2.1625 1.0769 2.1770
C6 1.3961 2.4238 2.8198 2.4393 1.4066 2.3615 3.6295 3.8958 3.4164 2.1522 1.0764
F7 1.3309 2.3498 3.6295 4.1238 3.6347 2.3615 2.6941 4.4834 5.2007 4.5078 2.5899
F8 2.3498 1.3309 2.3615 3.6347 4.1238 3.6295 2.6941 2.5899 4.5078 5.2007 4.4834
H9 3.3885 2.1356 1.0764 2.1770 3.4267 3.8958 4.4834 2.5899 2.5072 4.3242 4.9715
H10 3.8699 3.3912 2.1522 1.0769 2.1625 3.4164 5.2007 4.5078 2.5072 2.4967 4.3242
H11 3.3912 3.8699 3.4164 2.1625 1.0769 2.1522 4.5078 5.2007 4.3242 2.4967 2.5072
H12 2.1356 3.3885 3.8958 3.4267 2.1770 1.0764 2.5899 4.4834 4.9715 4.3242 2.5072
Maximum atom distance is 5.2007Å between atoms F7 and H10.
picture of orthodifluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.751 C1 C2 F8 119.283
C1 C6 C5 119.139 C2 C1 C6 120.751
C2 C1 F7 119.283 C2 C3 C4 119.139
C3 C2 F8 119.965 C3 C4 C5 120.109
C4 C5 C6 120.109 C6 C1 F7 119.965
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.913 C2 C3 H9 118.913
C3 C4 H10 119.544 C4 C3 H9 121.948
C4 C5 H11 120.347 C5 C4 H10 120.347
C5 C6 H12 121.948 C6 C5 H11 119.544

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