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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

HF/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6849 -0.5217   -0.5217 0.6849 -0.0000
C2 0.0000 -0.6849 -0.5217   -0.5217 -0.6849 0.0000
C3 0.0000 -1.3855 0.6589   0.6589 -1.3855 0.0000
C4 0.0000 -0.6931 1.8570   1.8570 -0.6931 0.0000
C5 0.0000 0.6931 1.8570   1.8570 0.6931 -0.0000
C6 0.0000 1.3855 0.6589   0.6589 1.3855 -0.0000
F7 0.0000 1.3523 -1.7077   -1.7077 1.3523 -0.0000
F8 0.0000 -1.3523 -1.7077   -1.7077 -1.3523 0.0000
H9 0.0000 -2.4536 0.6240   0.6240 -2.4536 0.0000
H10 0.0000 -1.2330 2.7801   2.7801 -1.2330 0.0000
H11 0.0000 1.2330 2.7801   2.7801 1.2330 -0.0000
H12 0.0000 2.4536 0.6240   0.6240 2.4536 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3698 2.3834 2.7490 2.3787 1.3729 1.3608 2.3573 3.3411 3.8185 3.3471 2.1074
C2 1.3698 1.3729 2.3787 2.7490 2.3834 2.3573 1.3608 2.1074 3.3471 3.8185 3.3411
C3 2.3834 1.3729 1.3837 2.3991 2.7709 3.6189 2.3668 1.0687 2.1267 3.3699 3.8392
C4 2.7490 2.3787 1.3837 1.3861 2.3991 4.1098 3.6251 2.1493 1.0695 2.1359 3.3796
C5 2.3787 2.7490 2.3991 1.3861 1.3837 3.6251 4.1098 3.3796 2.1359 1.0695 2.1493
C6 1.3729 2.3834 2.7709 2.3991 1.3837 2.3668 3.6189 3.8392 3.3699 2.1267 1.0687
F7 1.3608 2.3573 3.6189 4.1098 3.6251 2.3668 2.7046 4.4634 5.1792 4.4894 2.5787
F8 2.3573 1.3608 2.3668 3.6251 4.1098 3.6189 2.7046 2.5787 4.4894 5.1792 4.4634
H9 3.3411 2.1074 1.0687 2.1493 3.3796 3.8392 4.4634 2.5787 2.4776 4.2708 4.9072
H10 3.8185 3.3471 2.1267 1.0695 2.1359 3.3699 5.1792 4.4894 2.4776 2.4661 4.2708
H11 3.3471 3.8185 3.3699 2.1359 1.0695 2.1267 4.4894 5.1792 4.2708 2.4661 2.4776
H12 2.1074 3.3411 3.8392 3.3796 2.1493 1.0687 2.5787 4.4634 4.9072 4.2708 2.4776
Maximum atom distance is 5.1792Å 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 120.682 C1 C2 F8 119.369
C1 C6 C5 119.293 C2 C1 C6 120.682
C2 C1 F7 119.369 C2 C3 C4 119.293
C3 C2 F8 119.949 C3 C4 C5 120.025
C4 C5 C6 120.025 C6 C1 F7 119.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.810 C2 C3 H9 118.810
C3 C4 H10 119.652 C4 C3 H9 121.897
C4 C5 H11 120.323 C5 C4 H10 120.323
C5 C6 H12 121.897 C6 C5 H11 119.652

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