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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

QCISD/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6947 -0.5344   -0.5344 0.6947 -0.0000
C2 0.0000 -0.6947 -0.5344   -0.5344 -0.6947 0.0000
C3 0.0000 -1.3987 0.6619   0.6619 -1.3987 0.0000
C4 0.0000 -0.6985 1.8689   1.8689 -0.6985 0.0000
C5 0.0000 0.6985 1.8689   1.8689 0.6985 -0.0000
C6 0.0000 1.3987 0.6619   0.6619 1.3987 -0.0000
F7 0.0000 1.3515 -1.7121   -1.7121 1.3515 -0.0000
F8 0.0000 -1.3515 -1.7121   -1.7121 -1.3515 0.0000
H9 0.0000 -2.4786 0.6283   0.6283 -2.4786 0.0000
H10 0.0000 -1.2436 2.8023   2.8023 -1.2436 0.0000
H11 0.0000 1.2436 2.8023   2.8023 1.2436 -0.0000
H12 0.0000 2.4786 0.6283   0.6283 2.4786 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3894 2.4111 2.7780 2.4034 1.3881 1.3484 2.3609 3.3796 3.8589 3.3816 2.1294
C2 1.3894 1.3881 2.4034 2.7780 2.4111 2.3609 1.3484 2.1294 3.3816 3.8589 3.3796
C3 2.4111 1.3881 1.3955 2.4198 2.7974 3.6331 2.3744 1.0804 2.1460 3.4005 3.8774
C4 2.7780 2.4034 1.3955 1.3969 2.4198 4.1263 3.6401 2.1698 1.0809 2.1547 3.4107
C5 2.4034 2.7780 2.4198 1.3969 1.3955 3.6401 4.1263 3.4107 2.1547 1.0809 2.1698
C6 1.3881 2.4111 2.7974 2.4198 1.3955 2.3744 3.6331 3.8774 3.4005 2.1460 1.0804
F7 1.3484 2.3609 3.6331 4.1263 3.6401 2.3744 2.7031 4.4886 5.2071 4.5156 2.5976
F8 2.3609 1.3484 2.3744 3.6401 4.1263 3.6331 2.7031 2.5976 4.5156 5.2071 4.4886
H9 3.3796 2.1294 1.0804 2.1698 3.4107 3.8774 4.4886 2.5976 2.5002 4.3105 4.9572
H10 3.8589 3.3816 2.1460 1.0809 2.1547 3.4005 5.2071 4.5156 2.5002 2.4872 4.3105
H11 3.3816 3.8589 3.4005 2.1547 1.0809 2.1460 4.5156 5.2071 4.3105 2.4872 2.5002
H12 2.1294 3.3796 3.8774 3.4107 2.1698 1.0804 2.5976 4.4886 4.9572 4.3105 2.5002
Maximum atom distance is 5.2071Å 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 120.476 C1 C2 F8 119.151
C1 C6 C5 119.405 C2 C1 C6 120.476
C2 C1 F7 119.151 C2 C3 C4 119.405
C3 C2 F8 120.373 C3 C4 C5 120.119
C4 C5 C6 120.119 C6 C1 F7 120.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.697 C2 C3 H9 118.697
C3 C4 H10 119.592 C4 C3 H9 121.898
C4 C5 H11 120.289 C5 C4 H10 120.289
C5 C6 H12 121.898 C6 C5 H11 119.592

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