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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(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3818   1.3818 0.0000 0.0000
C2 0.0000 0.0000 -1.3818   -1.3818 0.0000 0.0000
C3 0.0000 1.2222 0.7012   0.7012 1.2222 0.0000
C4 0.0000 -1.2222 0.7012   0.7012 -1.2222 0.0000
C5 0.0000 -1.2222 -0.7012   -0.7012 -1.2222 0.0000
C6 0.0000 1.2222 -0.7012   -0.7012 1.2222 0.0000
F7 0.0000 0.0000 2.7345   2.7345 0.0000 0.0000
F8 0.0000 0.0000 -2.7345   -2.7345 0.0000 0.0000
H9 0.0000 2.1536 1.2671   1.2671 2.1536 0.0000
H10 0.0000 -2.1536 1.2671   1.2671 -2.1536 0.0000
H11 0.0000 -2.1536 -1.2671   -1.2671 -2.1536 0.0000
H12 0.0000 2.1536 -1.2671   -1.2671 2.1536 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7637 1.3989 1.3989 2.4151 2.4151 1.3526 4.1163 2.1567 2.1567 3.4140 3.4140
C2 2.7637 2.4151 2.4151 1.3989 1.3989 4.1163 1.3526 3.4140 3.4140 2.1567 2.1567
C3 1.3989 2.4151 2.4444 2.8181 1.4024 2.3723 3.6466 1.0899 3.4229 3.9077 2.1776
C4 1.3989 2.4151 2.4444 1.4024 2.8181 2.3723 3.6466 3.4229 1.0899 2.1776 3.9077
C5 2.4151 1.3989 2.8181 1.4024 2.4444 3.6466 2.3723 3.9077 2.1776 1.0899 3.4229
C6 2.4151 1.3989 1.4024 2.8181 2.4444 3.6466 2.3723 2.1776 3.9077 3.4229 1.0899
F7 1.3526 4.1163 2.3723 2.3723 3.6466 3.6466 5.4689 2.6060 2.6060 4.5443 4.5443
F8 4.1163 1.3526 3.6466 3.6466 2.3723 2.3723 5.4689 4.5443 4.5443 2.6060 2.6060
H9 2.1567 3.4140 1.0899 3.4229 3.9077 2.1776 2.6060 4.5443 4.3073 4.9975 2.5342
H10 2.1567 3.4140 3.4229 1.0899 2.1776 3.9077 2.6060 4.5443 4.3073 2.5342 4.9975
H11 3.4140 2.1567 3.9077 2.1776 1.0899 3.4229 4.5443 2.6060 4.9975 2.5342 4.3073
H12 3.4140 2.1567 2.1776 3.9077 3.4229 1.0899 4.5443 2.6060 2.5342 4.9975 4.3073
Maximum atom distance is 5.4689Å 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 119.113 C1 C4 C5 119.113
C2 C5 C4 119.113 C2 C6 C3 119.113
C3 C1 C4 121.773 C3 C1 F7 119.113
C4 C1 F7 119.113 C5 C2 C6 121.773
C5 C2 F8 119.113 C6 C2 F8 119.113
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.607 C1 C4 H10 119.607
C2 C5 H11 119.607 C2 C6 H12 119.607
C3 C6 H12 121.280 C4 C5 H11 121.280
C5 C4 H10 121.280 C6 C3 H9 121.280

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