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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

B3LYP/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6965 -0.5349   -0.5349 0.6965 0.0000
C2 0.0000 -0.6965 -0.5349   -0.5349 -0.6965 0.0000
C3 0.0000 -1.3890 0.6673   0.6673 -1.3890 0.0000
C4 0.0000 -0.6973 1.8764   1.8764 -0.6973 0.0000
C5 0.0000 0.6973 1.8764   1.8764 0.6973 0.0000
C6 0.0000 1.3890 0.6673   0.6673 1.3890 0.0000
F7 0.0000 1.3662 -1.7222   -1.7222 1.3662 0.0000
F8 0.0000 -1.3662 -1.7222   -1.7222 -1.3662 0.0000
H9 0.0000 -2.4694 0.6362   0.6362 -2.4694 0.0000
H10 0.0000 -1.2441 2.8108   2.8108 -1.2441 0.0000
H11 0.0000 1.2441 2.8108   2.8108 1.2441 0.0000
H12 0.0000 2.4694 0.6362   0.6362 2.4694 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3931 2.4072 2.7852 2.4113 1.3874 1.3631 2.3801 3.3757 3.8678 3.3902 2.1248
C2 1.3931 1.3874 2.4113 2.7852 2.4072 2.3801 1.3631 2.1248 3.3902 3.8678 3.3757
C3 2.4072 1.3874 1.3929 2.4113 2.7780 3.6471 2.3897 1.0809 2.1483 3.3952 3.8585
C4 2.7852 2.4113 1.3929 1.3946 2.4113 4.1483 3.6602 2.1629 1.0826 2.1546 3.4009
C5 2.4113 2.7852 2.4113 1.3946 1.3929 3.6602 4.1483 3.4009 2.1546 1.0826 2.1629
C6 1.3874 2.4072 2.7780 2.4113 1.3929 2.3897 3.6471 3.8585 3.3952 2.1483 1.0809
F7 1.3631 2.3801 3.6471 4.1483 3.6602 2.3897 2.7325 4.5027 5.2309 4.5346 2.6037
F8 2.3801 1.3631 2.3897 3.6602 4.1483 3.6471 2.7325 2.6037 4.5346 5.2309 4.5027
H9 3.3757 2.1248 1.0809 2.1629 3.4009 3.8585 4.5027 2.6037 2.4960 4.3034 4.9389
H10 3.8678 3.3902 2.1483 1.0826 2.1546 3.3952 5.2309 4.5346 2.4960 2.4882 4.3034
H11 3.3902 3.8678 3.3952 2.1546 1.0826 2.1483 4.5346 5.2309 4.3034 2.4882 2.4960
H12 2.1248 3.3757 3.8585 3.4009 2.1629 1.0809 2.6037 4.5027 4.9389 4.3034 2.4960
Maximum atom distance is 5.2309Å 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 119.939 C1 C2 F8 119.425
C1 C6 C5 120.288 C2 C1 C6 119.939
C2 C1 F7 119.425 C2 C3 C4 120.288
C3 C2 F8 120.635 C3 C4 C5 119.773
C4 C5 C6 119.773 C6 C1 F7 120.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.291 C2 C3 H9 118.291
C3 C4 H10 119.893 C4 C3 H9 121.421
C4 C5 H11 120.334 C5 C4 H10 120.334
C5 C6 H12 121.421 C6 C5 H11 119.893

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