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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7236 -0.5556   -0.5556 0.7236 -0.0000
C2 0.0000 -0.7236 -0.5556   -0.5556 -0.7236 0.0000
C3 0.0000 -1.4200 0.6862   0.6862 -1.4200 0.0000
C4 0.0000 -0.7065 1.9028   1.9028 -0.7065 0.0000
C5 0.0000 0.7065 1.9028   1.9028 0.7065 -0.0000
C6 0.0000 1.4200 0.6862   0.6862 1.4200 -0.0000
F7 0.0000 1.4073 -1.7475   -1.7475 1.4073 -0.0000
F8 0.0000 -1.4073 -1.7475   -1.7475 -1.4073 0.0000
H9 0.0000 -2.5170 0.6742   0.6742 -2.5170 0.0000
H10 0.0000 -1.2548 2.8527   2.8527 -1.2548 0.0000
H11 0.0000 1.2548 2.8527   2.8527 1.2548 -0.0000
H12 0.0000 2.5170 0.6742   0.6742 2.5170 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.4472 2.4773 2.8440 2.4584 1.4237 1.3741 2.4416 3.4661 3.9409 3.4494 2.1745
C2 1.4472 1.4237 2.4584 2.8440 2.4773 2.4416 1.3741 2.1745 3.4494 3.9409 3.4661
C3 2.4773 1.4237 1.4104 2.4499 2.8400 3.7304 2.4337 1.0971 2.1729 3.4422 3.9370
C4 2.8440 2.4584 1.4104 1.4130 2.4499 4.2181 3.7169 2.1880 1.0969 2.1793 3.4497
C5 2.4584 2.8440 2.4499 1.4130 1.4104 3.7169 4.2181 3.4497 2.1793 1.0969 2.1880
C6 1.4237 2.4773 2.8400 2.4499 1.4104 2.4337 3.7304 3.9370 3.4422 2.1729 1.0971
F7 1.3741 2.4416 3.7304 4.2181 3.7169 2.4337 2.8146 4.6114 5.3150 4.6027 2.6638
F8 2.4416 1.3741 2.4337 3.7169 4.2181 3.7304 2.8146 2.6638 4.6027 5.3150 4.6114
H9 3.4661 2.1745 1.0971 2.1880 3.4497 3.9370 4.6114 2.6638 2.5177 4.3558 5.0340
H10 3.9409 3.4494 2.1729 1.0969 2.1793 3.4422 5.3150 4.6027 2.5177 2.5097 4.3558
H11 3.4494 3.9409 3.4422 2.1793 1.0969 2.1729 4.6027 5.3150 4.3558 2.5097 2.5177
H12 2.1745 3.4661 3.9370 3.4497 2.1880 1.0971 2.6638 4.6114 5.0340 4.3558 2.5177
Maximum atom distance is 5.3150Å 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 119.284 C1 C2 F8 119.840
C1 C6 C5 120.326 C2 C1 C6 119.284
C2 C1 F7 119.840 C2 C3 C4 120.326
C3 C2 F8 120.876 C3 C4 C5 120.390
C4 C5 C6 120.390 C6 C1 F7 120.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.660 C2 C3 H9 118.660
C3 C4 H10 119.616 C4 C3 H9 121.014
C4 C5 H11 119.994 C5 C4 H10 119.994
C5 C6 H12 121.014 C6 C5 H11 119.616

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