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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(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6835 -0.5312   -0.5312 0.6835 0.0000
C2 0.0000 -0.6835 -0.5312   -0.5312 -0.6835 -0.0000
C3 0.0000 -1.3813 0.6473   0.6473 -1.3813 -0.0000
C4 0.0000 -0.6902 1.8406   1.8406 -0.6902 -0.0000
C5 0.0000 0.6902 1.8406   1.8406 0.6902 0.0000
C6 0.0000 1.3813 0.6473   0.6473 1.3813 0.0000
F7 0.0000 1.3268 -1.6801   -1.6801 1.3268 0.0000
F8 0.0000 -1.3268 -1.6801   -1.6801 -1.3268 -0.0000
H9 0.0000 -2.4534 0.6135   0.6135 -2.4534 -0.0000
H10 0.0000 -1.2319 2.7669   2.7669 -1.2319 -0.0000
H11 0.0000 1.2319 2.7669   2.7669 1.2319 0.0000
H12 0.0000 2.4534 0.6135   0.6135 2.4534 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3669 2.3775 2.7409 2.3718 1.3697 1.3167 2.3154 3.3392 3.8139 3.3434 2.1079
C2 1.3669 1.3697 2.3718 2.7409 2.3775 2.3154 1.3167 2.1079 3.3434 3.8139 3.3392
C3 2.3775 1.3697 1.3790 2.3906 2.7626 3.5708 2.3281 1.0726 2.1248 3.3647 3.8349
C4 2.7409 2.3718 1.3790 1.3804 2.3906 4.0575 3.5778 2.1482 1.0730 2.1336 3.3746
C5 2.3718 2.7409 2.3906 1.3804 1.3790 3.5778 4.0575 3.3746 2.1336 1.0730 2.1482
C6 1.3697 2.3775 2.7626 2.3906 1.3790 2.3281 3.5708 3.8349 3.3647 2.1248 1.0726
F7 1.3167 2.3154 3.5708 4.0575 3.5778 2.3281 2.6535 4.4216 5.1305 4.4480 2.5554
F8 2.3154 1.3167 2.3281 3.5778 4.0575 3.5708 2.6535 2.5554 4.4480 5.1305 4.4216
H9 3.3392 2.1079 1.0726 2.1482 3.3746 3.8349 4.4216 2.5554 2.4756 4.2683 4.9068
H10 3.8139 3.3434 2.1248 1.0730 2.1336 3.3647 5.1305 4.4480 2.4756 2.4638 4.2683
H11 3.3434 3.8139 3.3647 2.1336 1.0730 2.1248 4.4480 5.1305 4.2683 2.4638 2.4756
H12 2.1079 3.3392 3.8349 3.3746 2.1482 1.0726 2.5554 4.4216 4.9068 4.2683 2.4756
Maximum atom distance is 5.1305Å 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 120.631 C1 C2 F8 119.246
C1 C6 C5 119.291 C2 C1 C6 120.631
C2 C1 F7 119.246 C2 C3 C4 119.291
C3 C2 F8 120.123 C3 C4 C5 120.078
C4 C5 C6 120.078 C6 C1 F7 120.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.825 C2 C3 H9 118.825
C3 C4 H10 119.602 C4 C3 H9 121.884
C4 C5 H11 120.320 C5 C4 H10 120.320
C5 C6 H12 121.884 C6 C5 H11 119.602

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