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Geometry for C6H4F2 (1,4-difluorobenzene) 1Ag D2H

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

BLYP/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3780   1.3780 0.0000 0.0000
C2 0.0000 0.0000 -1.3780   -1.3780 0.0000 0.0000
C3 0.0000 1.2311 0.7047   0.7047 1.2311 0.0000
C4 0.0000 -1.2311 0.7047   0.7047 -1.2311 0.0000
C5 0.0000 -1.2311 -0.7047   -0.7047 -1.2311 0.0000
C6 0.0000 1.2311 -0.7047   -0.7047 1.2311 0.0000
F7 0.0000 0.0000 2.7850   2.7850 0.0000 0.0000
F8 0.0000 0.0000 -2.7850   -2.7850 0.0000 0.0000
H9 0.0000 2.1622 1.2713   1.2713 2.1622 0.0000
H10 0.0000 -2.1622 1.2713   1.2713 -2.1622 0.0000
H11 0.0000 -2.1622 -1.2713   -1.2713 -2.1622 0.0000
H12 0.0000 2.1622 -1.2713   -1.2713 2.1622 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7561 1.4032 1.4032 2.4194 2.4194 1.4070 4.1631 2.1649 2.1649 3.4197 3.4197
C2 2.7561 2.4194 2.4194 1.4032 1.4032 4.1631 1.4070 3.4197 3.4197 2.1649 2.1649
C3 1.4032 2.4194 2.4623 2.8371 1.4094 2.4173 3.7005 1.0899 3.4404 3.9268 2.1844
C4 1.4032 2.4194 2.4623 1.4094 2.8371 2.4173 3.7005 3.4404 1.0899 2.1844 3.9268
C5 2.4194 1.4032 2.8371 1.4094 2.4623 3.7005 2.4173 3.9268 2.1844 1.0899 3.4404
C6 2.4194 1.4032 1.4094 2.8371 2.4623 3.7005 2.4173 2.1844 3.9268 3.4404 1.0899
F7 1.4070 4.1631 2.4173 2.4173 3.7005 3.7005 5.5701 2.6394 2.6394 4.5966 4.5966
F8 4.1631 1.4070 3.7005 3.7005 2.4173 2.4173 5.5701 4.5966 4.5966 2.6394 2.6394
H9 2.1649 3.4197 1.0899 3.4404 3.9268 2.1844 2.6394 4.5966 4.3245 5.0165 2.5426
H10 2.1649 3.4197 3.4404 1.0899 2.1844 3.9268 2.6394 4.5966 4.3245 2.5426 5.0165
H11 3.4197 2.1649 3.9268 2.1844 1.0899 3.4404 4.5966 2.6394 5.0165 2.5426 4.3245
H12 3.4197 2.1649 2.1844 3.9268 3.4404 1.0899 4.5966 2.6394 2.5426 5.0165 4.3245
Maximum atom distance is 5.5701Å between atoms F7 and F8.
picture of 1,4-difluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 118.675 C1 C4 C5 118.675
C2 C5 C4 118.675 C2 C6 C3 118.675
C3 C1 C4 122.649 C3 C1 F7 118.675
C4 C1 F7 118.675 C5 C2 C6 122.649
C5 C2 F8 118.675 C6 C2 F8 118.675
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.002 C1 C4 H10 120.002
C2 C5 H11 120.002 C2 C6 H12 120.002
C3 C6 H12 121.322 C4 C5 H11 121.322
C5 C4 H10 121.322 C6 C3 H9 121.322

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