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Geometry for C12H8 (biphenylene) 1Ag D2H

1910171554
InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H INChIKey=IFVTZJHWGZSXFD-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7047 0.7524   0.7524 0.7047 0.0000
C2 0.0000 0.7047 -0.7524   -0.7524 0.7047 0.0000
C3 0.0000 -0.7047 0.7524   0.7524 -0.7047 0.0000
C4 0.0000 -0.7047 -0.7524   -0.7524 -0.7047 0.0000
C5 0.0000 1.4306 1.8935   1.8935 1.4306 0.0000
C6 0.0000 0.6843 3.0937   3.0937 0.6843 0.0000
C7 0.0000 -0.6843 3.0937   3.0937 -0.6843 0.0000
C8 0.0000 -1.4306 1.8935   1.8935 -1.4306 0.0000
C9 0.0000 1.4306 -1.8935   -1.8935 1.4306 0.0000
C10 0.0000 0.6843 -3.0937   -3.0937 0.6843 0.0000
C11 0.0000 -0.6843 -3.0937   -3.0937 -0.6843 0.0000
C12 0.0000 -1.4306 -1.8935   -1.8935 -1.4306 0.0000
H13 0.0000 2.5028 1.9139   1.9139 2.5028 0.0000
H14 0.0000 1.2060 4.0314   4.0314 1.2060 0.0000
H15 0.0000 -1.2060 4.0314   4.0314 -1.2060 0.0000
H16 0.0000 -2.5028 1.9139   1.9139 -2.5028 0.0000
H17 0.0000 2.5028 -1.9139   -1.9139 2.5028 0.0000
H18 0.0000 1.2060 -4.0314   -4.0314 1.2060 0.0000
H19 0.0000 -1.2060 -4.0314   -4.0314 -1.2060 0.0000
H20 0.0000 -2.5028 -1.9139   -1.9139 -2.5028 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5048 1.4095 2.0618 1.3524 2.3414 2.7223 2.4211 2.7437 3.8462 4.0892 3.4001 2.1406 3.3171 3.7951 3.4114 3.2160 4.8100 5.1512 4.1711
C2 1.5048 2.0618 1.4095 2.7437 3.8462 4.0892 3.4001 1.3524 2.3414 2.7223 2.4211 3.2160 4.8100 5.1512 4.1711 2.1406 3.3171 3.7951 3.4114
C3 1.4095 2.0618 1.5048 2.4211 2.7223 2.3414 1.3524 3.4001 4.0892 3.8462 2.7437 3.4114 3.7951 3.3171 2.1406 4.1711 5.1512 4.8100 3.2160
C4 2.0618 1.4095 1.5048 3.4001 4.0892 3.8462 2.7437 2.4211 2.7223 2.3414 1.3524 4.1711 5.1512 4.8100 3.2160 3.4114 3.7951 3.3171 2.1406
C5 1.3524 2.7437 2.4211 3.4001 1.4133 2.4317 2.8612 3.7871 5.0428 5.4171 4.7464 1.0724 2.1496 3.3944 3.9335 3.9556 5.9292 6.4851 5.4744
C6 2.3414 3.8462 2.7223 4.0892 1.4133 1.3685 2.4317 5.0428 6.1874 6.3369 5.4171 2.1677 1.0730 2.1100 3.3984 5.3276 7.1441 7.3715 5.9358
C7 2.7223 4.0892 2.3414 3.8462 2.4317 1.3685 1.4133 5.4171 6.3369 6.1874 5.0428 3.3984 2.1100 1.0730 2.1677 5.9358 7.3715 7.1441 5.3276
C8 2.4211 3.4001 1.3524 2.7437 2.8612 2.4317 1.4133 4.7464 5.4171 5.0428 3.7871 3.9335 3.3944 2.1496 1.0724 5.4744 6.4851 5.9292 3.9556
C9 2.7437 1.3524 3.4001 2.4211 3.7871 5.0428 5.4171 4.7464 1.4133 2.4317 2.8612 3.9556 5.9292 6.4851 5.4744 1.0724 2.1496 3.3944 3.9335
C10 3.8462 2.3414 4.0892 2.7223 5.0428 6.1874 6.3369 5.4171 1.4133 1.3685 2.4317 5.3276 7.1441 7.3715 5.9358 2.1677 1.0730 2.1100 3.3984
C11 4.0892 2.7223 3.8462 2.3414 5.4171 6.3369 6.1874 5.0428 2.4317 1.3685 1.4133 5.9358 7.3715 7.1441 5.3276 3.3984 2.1100 1.0730 2.1677
C12 3.4001 2.4211 2.7437 1.3524 4.7464 5.4171 5.0428 3.7871 2.8612 2.4317 1.4133 5.4744 6.4851 5.9292 3.9556 3.9335 3.3944 2.1496 1.0724
H13 2.1406 3.2160 3.4114 4.1711 1.0724 2.1677 3.3984 3.9335 3.9556 5.3276 5.9358 5.4744 2.4830 4.2707 5.0056 3.8279 6.0851 7.0073 6.3015
H14 3.3171 4.8100 3.7951 5.1512 2.1496 1.0730 2.1100 3.3944 5.9292 7.1441 7.3715 6.4851 2.4830 2.4120 4.2707 6.0851 8.0627 8.4158 7.0073
H15 3.7951 5.1512 3.3171 4.8100 3.3944 2.1100 1.0730 2.1496 6.4851 7.3715 7.1441 5.9292 4.2707 2.4120 2.4830 7.0073 8.4158 8.0627 6.0851
H16 3.4114 4.1711 2.1406 3.2160 3.9335 3.3984 2.1677 1.0724 5.4744 5.9358 5.3276 3.9556 5.0056 4.2707 2.4830 6.3015 7.0073 6.0851 3.8279
H17 3.2160 2.1406 4.1711 3.4114 3.9556 5.3276 5.9358 5.4744 1.0724 2.1677 3.3984 3.9335 3.8279 6.0851 7.0073 6.3015 2.4830 4.2707 5.0056
H18 4.8100 3.3171 5.1512 3.7951 5.9292 7.1441 7.3715 6.4851 2.1496 1.0730 2.1100 3.3944 6.0851 8.0627 8.4158 7.0073 2.4830 2.4120 4.2707
H19 5.1512 3.7951 4.8100 3.3171 6.4851 7.3715 7.1441 5.9292 3.3944 2.1100 1.0730 2.1496 7.0073 8.4158 8.0627 6.0851 4.2707 2.4120 2.4830
H20 4.1711 3.4114 3.2160 2.1406 5.4744 5.9358 5.3276 3.9556 3.9335 3.3984 2.1677 1.0724 6.3015 7.0073 6.0851 3.8279 5.0056 4.2707 2.4830
Maximum atom distance is 8.4158Å between atoms H14 and H19.
picture of biphenylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C2 C9 147.539
C1 C3 C4 90.000 C1 C3 C8 122.461
C1 C5 C6 115.663 C2 C1 C3 90.000
C2 C1 C5 147.539 C2 C4 C3 90.000
C2 C4 C12 122.461 C2 C9 C10 115.663
C3 C1 C5 122.461 C3 C4 C12 147.539
C3 C8 C7 115.663 C4 C2 C9 122.461
C4 C3 C8 147.539 C4 C12 C11 115.663
C5 C6 C7 121.876 C6 C7 C8 121.876
C9 C10 C11 121.876 C10 C11 C12 121.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.551 C2 C9 H17 123.551
C3 C8 H16 123.551 C4 C12 H20 123.551
C5 C6 H14 119.033 C6 C5 H13 120.786
C6 C7 H15 119.091 C7 C6 H14 119.091
C7 C8 H16 120.786 C8 C7 H15 119.033
C9 C10 H18 119.033 C10 C9 H17 120.786
C10 C11 H19 119.091 C11 C10 H18 119.091
C11 C12 H20 120.786 C12 C11 H19 119.033

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