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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

MP2/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7011 -0.5380   -0.5380 0.7011 0.0000
C2 0.0000 -0.7011 -0.5380   -0.5380 -0.7011 -0.0000
C3 0.0000 -1.3982 0.6726   0.6726 -1.3982 -0.0000
C4 0.0000 -0.7022 1.8912   1.8912 -0.7022 -0.0000
C5 0.0000 0.7022 1.8912   1.8912 0.7022 0.0000
C6 0.0000 1.3982 0.6726   0.6726 1.3982 0.0000
F7 0.0000 1.3761 -1.7359   -1.7359 1.3761 0.0000
F8 0.0000 -1.3761 -1.7359   -1.7359 -1.3761 -0.0000
H9 0.0000 -2.4816 0.6412   0.6412 -2.4816 -0.0000
H10 0.0000 -1.2507 2.8280   2.8280 -1.2507 -0.0000
H11 0.0000 1.2507 2.8280   2.8280 1.2507 0.0000
H12 0.0000 2.4816 0.6412   0.6412 2.4816 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.4022 2.4233 2.8054 2.4292 1.3970 1.3750 2.3979 3.3941 3.8910 3.4106 2.1356
C2 1.4022 1.3970 2.4292 2.8054 2.4233 2.3979 1.3750 2.1356 3.4106 3.8910 3.3941
C3 2.4233 1.3970 1.4034 2.4283 2.7964 3.6739 2.4086 1.0839 2.1605 3.4151 3.8799
C4 2.8054 2.4292 1.4034 1.4044 2.4283 4.1803 3.6892 2.1746 1.0856 2.1660 3.4204
C5 2.4292 2.8054 2.4283 1.4044 1.4034 3.6892 4.1803 3.4204 2.1660 1.0856 2.1746
C6 1.3970 2.4233 2.7964 2.4283 1.4034 2.4086 3.6739 3.8799 3.4151 2.1605 1.0839
F7 1.3750 2.3979 3.6739 4.1803 3.6892 2.4086 2.7522 4.5313 5.2659 4.5657 2.6216
F8 2.3979 1.3750 2.4086 3.6892 4.1803 3.6739 2.7522 2.6216 4.5657 5.2659 4.5313
H9 3.3941 2.1356 1.0839 2.1746 3.4204 3.8799 4.5313 2.6216 2.5094 4.3258 4.9632
H10 3.8910 3.4106 2.1605 1.0856 2.1660 3.4151 5.2659 4.5657 2.5094 2.5015 4.3258
H11 3.4106 3.8910 3.4151 2.1660 1.0856 2.1605 4.5657 5.2659 4.3258 2.5015 2.5094
H12 2.1356 3.3941 3.8799 3.4204 2.1746 1.0839 2.6216 4.5313 4.9632 4.3258 2.5094
Maximum atom distance is 5.2659Å 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 119.935 C1 C2 F8 119.402
C1 C6 C5 120.333 C2 C1 C6 119.935
C2 C1 F7 119.402 C2 C3 C4 120.333
C3 C2 F8 120.664 C3 C4 C5 119.732
C4 C5 C6 119.732 C6 C1 F7 120.664
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.276 C2 C3 H9 118.276
C3 C4 H10 119.917 C4 C3 H9 121.391
C4 C5 H11 120.350 C5 C4 H10 120.350
C5 C6 H12 121.391 C6 C5 H11 119.917

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