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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/aug-cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3708   1.3708 0.0000 0.0000
C2 0.0000 0.0000 -1.3708   -1.3708 0.0000 0.0000
C3 0.0000 1.2214 0.7002   0.7002 1.2214 0.0000
C4 0.0000 -1.2214 0.7002   0.7002 -1.2214 0.0000
C5 0.0000 -1.2214 -0.7002   -0.7002 -1.2214 0.0000
C6 0.0000 1.2214 -0.7002   -0.7002 1.2214 0.0000
F7 0.0000 0.0000 2.7422   2.7422 0.0000 0.0000
F8 0.0000 0.0000 -2.7422   -2.7422 0.0000 0.0000
H9 0.0000 2.1500 1.2640   1.2640 2.1500 0.0000
H10 0.0000 -2.1500 1.2640   1.2640 -2.1500 0.0000
H11 0.0000 -2.1500 -1.2640   -1.2640 -2.1500 0.0000
H12 0.0000 2.1500 -1.2640   -1.2640 2.1500 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7417 1.3934 1.3934 2.4044 2.4044 1.3714 4.1131 2.1526 2.1526 3.4007 3.4007
C2 2.7417 2.4044 2.4044 1.3934 1.3934 4.1131 1.3714 3.4007 3.4007 2.1526 2.1526
C3 1.3934 2.4044 2.4429 2.8158 1.4005 2.3794 3.6527 1.0863 3.4182 3.9019 2.1726
C4 1.3934 2.4044 2.4429 1.4005 2.8158 2.3794 3.6527 3.4182 1.0863 2.1726 3.9019
C5 2.4044 1.3934 2.8158 1.4005 2.4429 3.6527 2.3794 3.9019 2.1726 1.0863 3.4182
C6 2.4044 1.3934 1.4005 2.8158 2.4429 3.6527 2.3794 2.1726 3.9019 3.4182 1.0863
F7 1.3714 4.1131 2.3794 2.3794 3.6527 3.6527 5.4844 2.6091 2.6091 4.5467 4.5467
F8 4.1131 1.3714 3.6527 3.6527 2.3794 2.3794 5.4844 4.5467 4.5467 2.6091 2.6091
H9 2.1526 3.4007 1.0863 3.4182 3.9019 2.1726 2.6091 4.5467 4.3000 4.9880 2.5280
H10 2.1526 3.4007 3.4182 1.0863 2.1726 3.9019 2.6091 4.5467 4.3000 2.5280 4.9880
H11 3.4007 2.1526 3.9019 2.1726 1.0863 3.4182 4.5467 2.6091 4.9880 2.5280 4.3000
H12 3.4007 2.1526 2.1726 3.9019 3.4182 1.0863 4.5467 2.6091 2.5280 4.9880 4.3000
Maximum atom distance is 5.4844Å 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 118.768 C1 C4 C5 118.768
C2 C5 C4 118.768 C2 C6 C3 118.768
C3 C1 C4 122.464 C3 C1 F7 118.768
C4 C1 F7 118.768 C5 C2 C6 122.464
C5 C2 F8 118.768 C6 C2 F8 118.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.969 C1 C4 H10 119.969
C2 C5 H11 119.969 C2 C6 H12 119.969
C3 C6 H12 121.263 C4 C5 H11 121.263
C5 C4 H10 121.263 C6 C3 H9 121.263

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