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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

CCD/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3883   1.3883 0.0000 0.0000
C2 0.0000 0.0000 -1.3883   -1.3883 0.0000 0.0000
C3 0.0000 1.2160 0.7010   0.7010 1.2160 0.0000
C4 0.0000 -1.2160 0.7010   0.7010 -1.2160 0.0000
C5 0.0000 -1.2160 -0.7010   -0.7010 -1.2160 0.0000
C6 0.0000 1.2160 -0.7010   -0.7010 1.2160 0.0000
F7 0.0000 0.0000 2.7680   2.7680 0.0000 0.0000
F8 0.0000 0.0000 -2.7680   -2.7680 0.0000 0.0000
H9 0.0000 2.1472 1.2606   1.2606 2.1472 0.0000
H10 0.0000 -2.1472 1.2606   1.2606 -2.1472 0.0000
H11 0.0000 -2.1472 -1.2606   -1.2606 -2.1472 0.0000
H12 0.0000 2.1472 -1.2606   -1.2606 2.1472 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 2.7767 1.3968 1.3968 2.4174 2.4174 1.3797 4.1564 2.1510 2.1510 3.4099 3.4099
C2 2.7767 2.4174 2.4174 1.3968 1.3968 4.1564 1.3797 3.4099 3.4099 2.1510 2.1510
C3 1.3968 2.4174 2.4320 2.8072 1.4020 2.3982 3.6760 1.0864 3.4094 3.8935 2.1714
C4 1.3968 2.4174 2.4320 1.4020 2.8072 2.3982 3.6760 3.4094 1.0864 2.1714 3.8935
C5 2.4174 1.3968 2.8072 1.4020 2.4320 3.6760 2.3982 3.8935 2.1714 1.0864 3.4094
C6 2.4174 1.3968 1.4020 2.8072 2.4320 3.6760 2.3982 2.1714 3.8935 3.4094 1.0864
F7 1.3797 4.1564 2.3982 2.3982 3.6760 3.6760 5.5361 2.6235 2.6235 4.5651 4.5651
F8 4.1564 1.3797 3.6760 3.6760 2.3982 2.3982 5.5361 4.5651 4.5651 2.6235 2.6235
H9 2.1510 3.4099 1.0864 3.4094 3.8935 2.1714 2.6235 4.5651 4.2944 4.9798 2.5212
H10 2.1510 3.4099 3.4094 1.0864 2.1714 3.8935 2.6235 4.5651 4.2944 2.5212 4.9798
H11 3.4099 2.1510 3.8935 2.1714 1.0864 3.4094 4.5651 2.6235 4.9798 2.5212 4.2944
H12 3.4099 2.1510 2.1714 3.8935 3.4094 1.0864 4.5651 2.6235 2.5212 4.9798 4.2944
Maximum atom distance is 5.5361Å 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 119.477 C1 C4 C5 119.477
C2 C5 C4 119.477 C2 C6 C3 119.477
C3 C1 C4 121.046 C3 C1 F7 119.477
C4 C1 F7 119.477 C5 C2 C6 121.046
C5 C2 F8 119.477 C6 C2 F8 119.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 119.519 C1 C4 H10 119.519
C2 C5 H11 119.519 C2 C6 H12 119.519
C3 C6 H12 121.003 C4 C5 H11 121.003
C5 C4 H10 121.003 C6 C3 H9 121.003

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