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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

CISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6863 -0.5289   -0.5289 0.6863 -0.0000
C2 0.0000 -0.6863 -0.5289   -0.5289 -0.6863 0.0000
C3 0.0000 -1.3856 0.6536   0.6536 -1.3856 0.0000
C4 0.0000 -0.6923 1.8502   1.8502 -0.6923 0.0000
C5 0.0000 0.6923 1.8502   1.8502 0.6923 -0.0000
C6 0.0000 1.3856 0.6536   0.6536 1.3856 -0.0000
F7 0.0000 1.3364 -1.6942   -1.6942 1.3364 -0.0000
F8 0.0000 -1.3364 -1.6942   -1.6942 -1.3364 0.0000
H9 0.0000 -2.4610 0.6194   0.6194 -2.4610 0.0000
H10 0.0000 -1.2356 2.7795   2.7795 -1.2356 0.0000
H11 0.0000 1.2356 2.7795   2.7795 1.2356 -0.0000
H12 0.0000 2.4610 0.6194   0.6194 2.4610 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3727 2.3856 2.7496 2.3790 1.3737 1.3344 2.3344 3.3503 3.8261 3.3536 2.1138
C2 1.3727 1.3737 2.3790 2.7496 2.3856 2.3344 1.3344 2.1138 3.3536 3.8261 3.3503
C3 2.3856 1.3737 1.3829 2.3978 2.7712 3.5946 2.3483 1.0760 2.1312 3.3749 3.8468
C4 2.7496 2.3790 1.3829 1.3845 2.3978 4.0839 3.6024 2.1549 1.0765 2.1402 3.3850
C5 2.3790 2.7496 2.3978 1.3845 1.3829 3.6024 4.0839 3.3850 2.1402 1.0765 2.1549
C6 1.3737 2.3856 2.7712 2.3978 1.3829 2.3483 3.5946 3.8468 3.3749 2.1312 1.0760
F7 1.3344 2.3344 3.5946 4.0839 3.6024 2.3483 2.6728 4.4467 5.1603 4.4748 2.5725
F8 2.3344 1.3344 2.3483 3.6024 4.0839 3.5946 2.6728 2.5725 4.4748 5.1603 4.4467
H9 3.3503 2.1138 1.0760 2.1549 3.3850 3.8468 4.4467 2.5725 2.4835 4.2815 4.9221
H10 3.8261 3.3536 2.1312 1.0765 2.1402 3.3749 5.1603 4.4748 2.4835 2.4713 4.2815
H11 3.3536 3.8261 3.3749 2.1402 1.0765 2.1312 4.4748 5.1603 4.2815 2.4713 2.4835
H12 2.1138 3.3503 3.8468 3.3850 2.1549 1.0760 2.5725 4.4467 4.9221 4.2815 2.4835
Maximum atom distance is 5.1603Å 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 120.598 C1 C2 F8 119.153
C1 C6 C5 119.313 C2 C1 C6 120.598
C2 C1 F7 119.153 C2 C3 C4 119.313
C3 C2 F8 120.248 C3 C4 C5 120.089
C4 C5 C6 120.089 C6 C1 F7 120.248
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.775 C2 C3 H9 118.775
C3 C4 H10 119.597 C4 C3 H9 121.911
C4 C5 H11 120.315 C5 C4 H10 120.315
C5 C6 H12 121.911 C6 C5 H11 119.597

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