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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

wB97X-D/6-311G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7090 0.7539   0.7539 0.7090 0.0000
C2 0.0000 0.7090 -0.7539   -0.7539 0.7090 0.0000
C3 0.0000 -0.7090 0.7539   0.7539 -0.7090 0.0000
C4 0.0000 -0.7090 -0.7539   -0.7539 -0.7090 0.0000
C5 0.0000 1.4403 1.9062   1.9062 1.4403 0.0000
C6 0.0000 0.6907 3.1094   3.1094 0.6907 0.0000
C7 0.0000 -0.6907 3.1094   3.1094 -0.6907 0.0000
C8 0.0000 -1.4403 1.9062   1.9062 -1.4403 0.0000
C9 0.0000 1.4403 -1.9062   -1.9062 1.4403 0.0000
C10 0.0000 0.6907 -3.1094   -3.1094 0.6907 0.0000
C11 0.0000 -0.6907 -3.1094   -3.1094 -0.6907 0.0000
C12 0.0000 -1.4403 -1.9062   -1.9062 -1.4403 0.0000
H13 0.0000 2.5237 1.9272   1.9272 2.5237 0.0000
H14 0.0000 1.2187 4.0566   4.0566 1.2187 0.0000
H15 0.0000 -1.2187 4.0566   4.0566 -1.2187 0.0000
H16 0.0000 -2.5237 1.9272   1.9272 -2.5237 0.0000
H17 0.0000 2.5237 -1.9272   -1.9272 2.5237 0.0000
H18 0.0000 1.2187 -4.0566   -4.0566 1.2187 0.0000
H19 0.0000 -1.2187 -4.0566   -4.0566 -1.2187 0.0000
H20 0.0000 -2.5237 -1.9272   -1.9272 -2.5237 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 1.5078 1.4179 2.0698 1.3648 2.3555 2.7399 2.4387 2.7588 3.8633 4.1090 3.4198 2.1611 3.3418 3.8241 3.4391 3.2376 4.8374 5.1823 4.1999
C2 1.5078 2.0698 1.4179 2.7588 3.8633 4.1090 3.4198 1.3648 2.3555 2.7399 2.4387 3.2376 4.8374 5.1823 4.1999 2.1611 3.3418 3.8241 3.4391
C3 1.4179 2.0698 1.5078 2.4387 2.7399 2.3555 1.3648 3.4198 4.1090 3.8633 2.7588 3.4391 3.8241 3.3418 2.1611 4.1999 5.1823 4.8374 3.2376
C4 2.0698 1.4179 1.5078 3.4198 4.1090 3.8633 2.7588 2.4387 2.7399 2.3555 1.3648 4.1999 5.1823 4.8374 3.2376 3.4391 3.8241 3.3418 2.1611
C5 1.3648 2.7588 2.4387 3.4198 1.4176 2.4472 2.8806 3.8124 5.0712 5.4495 4.7783 1.0837 2.1618 3.4197 3.9641 3.9836 5.9668 6.5288 5.5144
C6 2.3555 3.8633 2.7399 4.1090 1.4176 1.3814 2.4472 5.0712 6.2187 6.3703 5.4495 2.1812 1.0844 2.1315 3.4249 5.3598 7.1853 7.4159 5.9749
C7 2.7399 4.1090 2.3555 3.8633 2.4472 1.3814 1.4176 5.4495 6.3703 6.2187 5.0712 3.4249 2.1315 1.0844 2.1812 5.9749 7.4159 7.1853 5.3598
C8 2.4387 3.4198 1.3648 2.7588 2.8806 2.4472 1.4176 4.7783 5.4495 5.0712 3.8124 3.9641 3.4197 2.1618 1.0837 5.5144 6.5288 5.9668 3.9836
C9 2.7588 1.3648 3.4198 2.4387 3.8124 5.0712 5.4495 4.7783 1.4176 2.4472 2.8806 3.9836 5.9668 6.5288 5.5144 1.0837 2.1618 3.4197 3.9641
C10 3.8633 2.3555 4.1090 2.7399 5.0712 6.2187 6.3703 5.4495 1.4176 1.3814 2.4472 5.3598 7.1853 7.4159 5.9749 2.1812 1.0844 2.1315 3.4249
C11 4.1090 2.7399 3.8633 2.3555 5.4495 6.3703 6.2187 5.0712 2.4472 1.3814 1.4176 5.9749 7.4159 7.1853 5.3598 3.4249 2.1315 1.0844 2.1812
C12 3.4198 2.4387 2.7588 1.3648 4.7783 5.4495 5.0712 3.8124 2.8806 2.4472 1.4176 5.5144 6.5288 5.9668 3.9836 3.9641 3.4197 2.1618 1.0837
H13 2.1611 3.2376 3.4391 4.1999 1.0837 2.1812 3.4249 3.9641 3.9836 5.3598 5.9749 5.5144 2.4974 4.3058 5.0475 3.8545 6.1244 7.0578 6.3509
H14 3.3418 4.8374 3.8241 5.1823 2.1618 1.0844 2.1315 3.4197 5.9668 7.1853 7.4159 6.5288 2.4974 2.4375 4.3058 6.1244 8.1131 8.4714 7.0578
H15 3.8241 5.1823 3.3418 4.8374 3.4197 2.1315 1.0844 2.1618 6.5288 7.4159 7.1853 5.9668 4.3058 2.4375 2.4974 7.0578 8.4714 8.1131 6.1244
H16 3.4391 4.1999 2.1611 3.2376 3.9641 3.4249 2.1812 1.0837 5.5144 5.9749 5.3598 3.9836 5.0475 4.3058 2.4974 6.3509 7.0578 6.1244 3.8545
H17 3.2376 2.1611 4.1999 3.4391 3.9836 5.3598 5.9749 5.5144 1.0837 2.1812 3.4249 3.9641 3.8545 6.1244 7.0578 6.3509 2.4974 4.3058 5.0475
H18 4.8374 3.3418 5.1823 3.8241 5.9668 7.1853 7.4159 6.5288 2.1618 1.0844 2.1315 3.4197 6.1244 8.1131 8.4714 7.0578 2.4974 2.4375 4.3058
H19 5.1823 3.8241 4.8374 3.3418 6.5288 7.4159 7.1853 5.9668 3.4197 2.1315 1.0844 2.1618 7.0578 8.4714 8.1131 6.1244 4.3058 2.4375 2.4974
H20 4.1999 3.4391 3.2376 2.1611 5.5144 5.9749 5.3598 3.9836 3.9641 3.4249 2.1812 1.0837 6.3509 7.0578 6.1244 3.8545 5.0475 4.3058 2.4974
Maximum atom distance is 8.4714Å 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 147.598
C1 C3 C4 90.000 C1 C3 C8 122.402
C1 C5 C6 115.674 C2 C1 C3 90.000
C2 C1 C5 147.598 C2 C4 C3 90.000
C2 C4 C12 122.402 C2 C9 C10 115.674
C3 C1 C5 122.402 C3 C4 C12 147.598
C3 C8 C7 115.674 C4 C2 C9 122.402
C4 C3 C8 147.598 C4 C12 C11 115.674
C5 C6 C7 121.924 C6 C7 C8 121.924
C9 C10 C11 121.924 C10 C11 C12 121.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.516 C2 C9 H17 123.516
C3 C8 H16 123.516 C4 C12 H20 123.516
C5 C6 H14 118.936 C6 C5 H13 120.810
C6 C7 H15 119.140 C7 C6 H14 119.140
C7 C8 H16 120.810 C8 C7 H15 118.936
C9 C10 H18 118.936 C10 C9 H17 120.810
C10 C11 H19 119.140 C11 C10 H18 119.140
C11 C12 H20 120.810 C12 C11 H19 118.936

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