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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

CID/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7059 0.7513   0.7513 0.7059 0.0000
C2 0.0000 0.7059 -0.7513   -0.7513 0.7059 0.0000
C3 0.0000 -0.7059 0.7513   0.7513 -0.7059 0.0000
C4 0.0000 -0.7059 -0.7513   -0.7513 -0.7059 0.0000
C5 0.0000 1.4346 1.8980   1.8980 1.4346 0.0000
C6 0.0000 0.6876 3.0969   3.0969 0.6876 0.0000
C7 0.0000 -0.6876 3.0969   3.0969 -0.6876 0.0000
C8 0.0000 -1.4346 1.8980   1.8980 -1.4346 0.0000
C9 0.0000 1.4346 -1.8980   -1.8980 1.4346 0.0000
C10 0.0000 0.6876 -3.0969   -3.0969 0.6876 0.0000
C11 0.0000 -0.6876 -3.0969   -3.0969 -0.6876 0.0000
C12 0.0000 -1.4346 -1.8980   -1.8980 -1.4346 0.0000
H13 0.0000 2.5120 1.9187   1.9187 2.5120 0.0000
H14 0.0000 1.2116 4.0391   4.0391 1.2116 0.0000
H15 0.0000 -1.2116 4.0391   4.0391 -1.2116 0.0000
H16 0.0000 -2.5120 1.9187   1.9187 -2.5120 0.0000
H17 0.0000 2.5120 -1.9187   -1.9187 2.5120 0.0000
H18 0.0000 1.2116 -4.0391   -4.0391 1.2116 0.0000
H19 0.0000 -1.2116 -4.0391   -4.0391 -1.2116 0.0000
H20 0.0000 -2.5120 -1.9187   -1.9187 -2.5120 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 1.5026 1.4117 2.0617 1.3587 2.3456 2.7283 2.4283 2.7477 3.8482 4.0927 3.4059 2.1506 3.3265 3.8061 3.4231 3.2235 4.8170 5.1599 4.1813
C2 1.5026 2.0617 1.4117 2.7477 3.8482 4.0927 3.4059 1.3587 2.3456 2.7283 2.4283 3.2235 4.8170 5.1599 4.1813 2.1506 3.3265 3.8061 3.4231
C3 1.4117 2.0617 1.5026 2.4283 2.7283 2.3456 1.3587 3.4059 4.0927 3.8482 2.7477 3.4231 3.8061 3.3265 2.1506 4.1813 5.1599 4.8170 3.2235
C4 2.0617 1.4117 1.5026 3.4059 4.0927 3.8482 2.7477 2.4283 2.7283 2.3456 1.3587 4.1813 5.1599 4.8170 3.2235 3.4231 3.8061 3.3265 2.1506
C5 1.3587 2.7477 2.4283 3.4059 1.4126 2.4375 2.8692 3.7959 5.0504 5.4270 4.7583 1.0776 2.1527 3.4039 3.9467 3.9658 5.9413 6.5001 5.4902
C6 2.3456 3.8482 2.7283 4.0927 1.4126 1.3753 2.4375 5.0504 6.1937 6.3446 5.4270 2.1718 1.0781 2.1201 3.4097 5.3370 7.1552 7.3844 5.9492
C7 2.7283 4.0927 2.3456 3.8482 2.4375 1.3753 1.4126 5.4270 6.3446 6.1937 5.0504 3.4097 2.1201 1.0781 2.1718 5.9492 7.3844 7.1552 5.3370
C8 2.4283 3.4059 1.3587 2.7477 2.8692 2.4375 1.4126 4.7583 5.4270 5.0504 3.7959 3.9467 3.4039 2.1527 1.0776 5.4902 6.5001 5.9413 3.9658
C9 2.7477 1.3587 3.4059 2.4283 3.7959 5.0504 5.4270 4.7583 1.4126 2.4375 2.8692 3.9658 5.9413 6.5001 5.4902 1.0776 2.1527 3.4039 3.9467
C10 3.8482 2.3456 4.0927 2.7283 5.0504 6.1937 6.3446 5.4270 1.4126 1.3753 2.4375 5.3370 7.1552 7.3844 5.9492 2.1718 1.0781 2.1201 3.4097
C11 4.0927 2.7283 3.8482 2.3456 5.4270 6.3446 6.1937 5.0504 2.4375 1.3753 1.4126 5.9492 7.3844 7.1552 5.3370 3.4097 2.1201 1.0781 2.1718
C12 3.4059 2.4283 2.7477 1.3587 4.7583 5.4270 5.0504 3.7959 2.8692 2.4375 1.4126 5.4902 6.5001 5.9413 3.9658 3.9467 3.4039 2.1527 1.0776
H13 2.1506 3.2235 3.4231 4.1813 1.0776 2.1718 3.4097 3.9467 3.9658 5.3370 5.9492 5.4902 2.4874 4.2850 5.0241 3.8373 6.0980 7.0257 6.3219
H14 3.3265 4.8170 3.8061 5.1599 2.1527 1.0781 2.1201 3.4039 5.9413 7.1552 7.3844 6.5001 2.4874 2.4232 4.2850 6.0980 8.0782 8.4338 7.0257
H15 3.8061 5.1599 3.3265 4.8170 3.4039 2.1201 1.0781 2.1527 6.5001 7.3844 7.1552 5.9413 4.2850 2.4232 2.4874 7.0257 8.4338 8.0782 6.0980
H16 3.4231 4.1813 2.1506 3.2235 3.9467 3.4097 2.1718 1.0776 5.4902 5.9492 5.3370 3.9658 5.0241 4.2850 2.4874 6.3219 7.0257 6.0980 3.8373
H17 3.2235 2.1506 4.1813 3.4231 3.9658 5.3370 5.9492 5.4902 1.0776 2.1718 3.4097 3.9467 3.8373 6.0980 7.0257 6.3219 2.4874 4.2850 5.0241
H18 4.8170 3.3265 5.1599 3.8061 5.9413 7.1552 7.3844 6.5001 2.1527 1.0781 2.1201 3.4039 6.0980 8.0782 8.4338 7.0257 2.4874 2.4232 4.2850
H19 5.1599 3.8061 4.8170 3.3265 6.5001 7.3844 7.1552 5.9413 3.4039 2.1201 1.0781 2.1527 7.0257 8.4338 8.0782 6.0980 4.2850 2.4232 2.4874
H20 4.1813 3.4231 3.2235 2.1506 5.4902 5.9492 5.3370 3.9658 3.9467 3.4097 2.1718 1.0776 6.3219 7.0257 6.0980 3.8373 5.0241 4.2850 2.4874
Maximum atom distance is 8.4338Å 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 147.563
C1 C3 C4 90.000 C1 C3 C8 122.437
C1 C5 C6 115.638 C2 C1 C3 90.000
C2 C1 C5 147.563 C2 C4 C3 90.000
C2 C4 C12 122.437 C2 C9 C10 115.638
C3 C1 C5 122.437 C3 C4 C12 147.563
C3 C8 C7 115.638 C4 C2 C9 122.437
C4 C3 C8 147.563 C4 C12 C11 115.638
C5 C6 C7 121.925 C6 C7 C8 121.925
C9 C10 C11 121.925 C10 C11 C12 121.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.537 C2 C9 H17 123.537
C3 C8 H16 123.537 C4 C12 H20 123.537
C5 C6 H14 118.998 C6 C5 H13 120.825
C6 C7 H15 119.077 C7 C6 H14 119.077
C7 C8 H16 120.825 C8 C7 H15 118.998
C9 C10 H18 118.998 C10 C9 H17 120.825
C10 C11 H19 119.077 C11 C10 H18 119.077
C11 C12 H20 120.825 C12 C11 H19 118.998

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