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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

PBEPBEultrafine/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7155 0.7543   0.7543 0.7155 0.0000
C2 0.0000 0.7155 -0.7543   -0.7543 0.7155 0.0000
C3 0.0000 -0.7155 0.7543   0.7543 -0.7155 0.0000
C4 0.0000 -0.7155 -0.7543   -0.7543 -0.7155 0.0000
C5 0.0000 1.4529 1.9224   1.9224 1.4529 0.0000
C6 0.0000 0.6991 3.1315   3.1315 0.6991 0.0000
C7 0.0000 -0.6991 3.1315   3.1315 -0.6991 0.0000
C8 0.0000 -1.4529 1.9224   1.9224 -1.4529 0.0000
C9 0.0000 1.4529 -1.9224   -1.9224 1.4529 0.0000
C10 0.0000 0.6991 -3.1315   -3.1315 0.6991 0.0000
C11 0.0000 -0.6991 -3.1315   -3.1315 -0.6991 0.0000
C12 0.0000 -1.4529 -1.9224   -1.9224 -1.4529 0.0000
H13 0.0000 2.5473 1.9437   1.9437 2.5473 0.0000
H14 0.0000 1.2315 4.0883   4.0883 1.2315 0.0000
H15 0.0000 -1.2315 4.0883   4.0883 -1.2315 0.0000
H16 0.0000 -2.5473 1.9437   1.9437 -2.5473 0.0000
H17 0.0000 2.5473 -1.9437   -1.9437 2.5473 0.0000
H18 0.0000 1.2315 -4.0883   -4.0883 1.2315 0.0000
H19 0.0000 -1.2315 -4.0883   -4.0883 -1.2315 0.0000
H20 0.0000 -2.5473 -1.9437   -1.9437 -2.5473 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 1.5086 1.4309 2.0793 1.3814 2.3772 2.7662 2.4630 2.7764 3.8858 4.1352 3.4448 2.1840 3.3737 3.8609 3.4727 3.2611 4.8701 5.2194 4.2337
C2 1.5086 2.0793 1.4309 2.7764 3.8858 4.1352 3.4448 1.3814 2.3772 2.7662 2.4630 3.2611 4.8701 5.2194 4.2337 2.1840 3.3737 3.8609 3.4727
C3 1.4309 2.0793 1.5086 2.4630 2.7662 2.3772 1.3814 3.4448 4.1352 3.8858 2.7764 3.4727 3.8609 3.3737 2.1840 4.2337 5.2194 4.8701 3.2611
C4 2.0793 1.4309 1.5086 3.4448 4.1352 3.8858 2.7764 2.4630 2.7662 2.3772 1.3814 4.2337 5.2194 4.8701 3.2611 3.4727 3.8609 3.3737 2.1840
C5 1.3814 2.7764 2.4630 3.4448 1.4249 2.4684 2.9058 3.8447 5.1097 5.4929 4.8193 1.0945 2.1772 3.4493 4.0002 4.0179 6.0147 6.5829 5.5630
C6 2.3772 3.8858 2.7662 4.1352 1.4249 1.3982 2.4684 5.1097 6.2629 6.4171 5.4929 2.1969 1.0950 2.1547 3.4568 5.4012 7.2394 7.4735 6.0246
C7 2.7662 4.1352 2.3772 3.8858 2.4684 1.3982 1.4249 5.4929 6.4171 6.2629 5.1097 3.4568 2.1547 1.0950 2.1969 6.0246 7.4735 7.2394 5.4012
C8 2.4630 3.4448 1.3814 2.7764 2.9058 2.4684 1.4249 4.8193 5.4929 5.1097 3.8447 4.0002 3.4493 2.1772 1.0945 5.5630 6.5829 6.0147 4.0179
C9 2.7764 1.3814 3.4448 2.4630 3.8447 5.1097 5.4929 4.8193 1.4249 2.4684 2.9058 4.0179 6.0147 6.5829 5.5630 1.0945 2.1772 3.4493 4.0002
C10 3.8858 2.3772 4.1352 2.7662 5.1097 6.2629 6.4171 5.4929 1.4249 1.3982 2.4684 5.4012 7.2394 7.4735 6.0246 2.1969 1.0950 2.1547 3.4568
C11 4.1352 2.7662 3.8858 2.3772 5.4929 6.4171 6.2629 5.1097 2.4684 1.3982 1.4249 6.0246 7.4735 7.2394 5.4012 3.4568 2.1547 1.0950 2.1969
C12 3.4448 2.4630 2.7764 1.3814 4.8193 5.4929 5.1097 3.8447 2.9058 2.4684 1.4249 5.5630 6.5829 6.0147 4.0179 4.0002 3.4493 2.1772 1.0945
H13 2.1840 3.2611 3.4727 4.2337 1.0945 2.1969 3.4568 4.0002 4.0179 5.4012 6.0246 5.5630 2.5161 4.3450 5.0945 3.8873 6.1738 7.1179 6.4082
H14 3.3737 4.8701 3.8609 5.2194 2.1772 1.0950 2.1547 3.4493 6.0147 7.2394 7.4735 6.5829 2.5161 2.4631 4.3450 6.1738 8.1766 8.5396 7.1179
H15 3.8609 5.2194 3.3737 4.8701 3.4493 2.1547 1.0950 2.1772 6.5829 7.4735 7.2394 6.0147 4.3450 2.4631 2.5161 7.1179 8.5396 8.1766 6.1738
H16 3.4727 4.2337 2.1840 3.2611 4.0002 3.4568 2.1969 1.0945 5.5630 6.0246 5.4012 4.0179 5.0945 4.3450 2.5161 6.4082 7.1179 6.1738 3.8873
H17 3.2611 2.1840 4.2337 3.4727 4.0179 5.4012 6.0246 5.5630 1.0945 2.1969 3.4568 4.0002 3.8873 6.1738 7.1179 6.4082 2.5161 4.3450 5.0945
H18 4.8701 3.3737 5.2194 3.8609 6.0147 7.2394 7.4735 6.5829 2.1772 1.0950 2.1547 3.4493 6.1738 8.1766 8.5396 7.1179 2.5161 2.4631 4.3450
H19 5.2194 3.8609 4.8701 3.3737 6.5829 7.4735 7.2394 6.0147 3.4493 2.1547 1.0950 2.1772 7.1179 8.5396 8.1766 6.1738 4.3450 2.4631 2.5161
H20 4.2337 3.4727 3.2611 2.1840 5.5630 6.0246 5.4012 4.0179 4.0002 3.4568 2.1969 1.0945 6.4082 7.1179 6.1738 3.8873 5.0945 4.3450 2.5161
Maximum atom distance is 8.5396Å 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 147.733
C1 C3 C4 90.000 C1 C3 C8 122.267
C1 C5 C6 115.791 C2 C1 C3 90.000
C2 C1 C5 147.733 C2 C4 C3 90.000
C2 C4 C12 122.267 C2 C9 C10 115.791
C3 C1 C5 122.267 C3 C4 C12 147.733
C3 C8 C7 115.791 C4 C2 C9 122.267
C4 C3 C8 147.733 C4 C12 C11 115.791
C5 C6 C7 121.942 C6 C7 C8 121.942
C9 C10 C11 121.942 C10 C11 C12 121.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.383 C2 C9 H17 123.383
C3 C8 H16 123.383 C4 C12 H20 123.383
C5 C6 H14 118.963 C6 C5 H13 120.826
C6 C7 H15 119.095 C7 C6 H14 119.095
C7 C8 H16 120.826 C8 C7 H15 118.963
C9 C10 H18 118.963 C10 C9 H17 120.826
C10 C11 H19 119.095 C11 C10 H18 119.095
C11 C12 H20 120.826 C12 C11 H19 118.963

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