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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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6916 -0.5341   -0.5341 0.6916 0.0000
C2 0.0000 -0.6916 -0.5341   -0.5341 -0.6916 -0.0000
C3 0.0000 -1.3896 0.6566   0.6566 -1.3896 -0.0000
C4 0.0000 -0.6943 1.8566   1.8566 -0.6943 -0.0000
C5 0.0000 0.6943 1.8566   1.8566 0.6943 0.0000
C6 0.0000 1.3896 0.6566   0.6566 1.3896 0.0000
F7 0.0000 1.3459 -1.6990   -1.6990 1.3459 0.0000
F8 0.0000 -1.3459 -1.6990   -1.6990 -1.3459 -0.0000
H9 0.0000 -2.4717 0.6242   0.6242 -2.4717 -0.0000
H10 0.0000 -1.2409 2.7914   2.7914 -1.2409 -0.0000
H11 0.0000 1.2409 2.7914   2.7914 1.2409 0.0000
H12 0.0000 2.4717 0.6242   0.6242 2.4717 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3831 2.3977 2.7634 2.3907 1.3802 1.3361 2.3470 3.3686 3.8462 3.3706 2.1238
C2 1.3831 1.3802 2.3907 2.7634 2.3977 2.3470 1.3361 2.1238 3.3706 3.8462 3.3686
C3 2.3977 1.3802 1.3868 2.4047 2.7791 3.6100 2.3560 1.0826 2.1400 3.3877 3.8614
C4 2.7634 2.3907 1.3868 1.3886 2.4047 4.0994 3.6148 2.1628 1.0829 2.1492 3.3974
C5 2.3907 2.7634 2.4047 1.3886 1.3868 3.6148 4.0994 3.3974 2.1492 1.0829 2.1628
C6 1.3802 2.3977 2.7791 2.4047 1.3868 2.3560 3.6100 3.8614 3.3877 2.1400 1.0826
F7 1.3361 2.3470 3.6100 4.0994 3.6148 2.3560 2.6919 4.4689 5.1822 4.4916 2.5816
F8 2.3470 1.3361 2.3560 3.6148 4.0994 3.6100 2.6919 2.5816 4.4916 5.1822 4.4689
H9 3.3686 2.1238 1.0826 2.1628 3.3974 3.8614 4.4689 2.5816 2.4923 4.2988 4.9433
H10 3.8462 3.3706 2.1400 1.0829 2.1492 3.3877 5.1822 4.4916 2.4923 2.4818 4.2988
H11 3.3706 3.8462 3.3877 2.1492 1.0829 2.1400 4.4916 5.1822 4.2988 2.4818 2.4923
H12 2.1238 3.3686 3.8614 3.3974 2.1628 1.0826 2.5816 4.4689 4.9433 4.2988 2.4923
Maximum atom distance is 5.1822Å 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 120.379 C1 C2 F8 119.325
C1 C6 C5 119.534 C2 C1 C6 120.379
C2 C1 F7 119.325 C2 C3 C4 119.534
C3 C2 F8 120.296 C3 C4 C5 120.088
C4 C5 C6 120.088 C6 C1 F7 120.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.662 C2 C3 H9 118.662
C3 C4 H10 119.597 C4 C3 H9 121.804
C4 C5 H11 120.316 C5 C4 H10 120.316
C5 C6 H12 121.804 C6 C5 H11 119.597

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