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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

PBEPBE/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7157 0.7546   0.7546 0.7157 0.0000
C2 0.0000 0.7157 -0.7546   -0.7546 0.7157 0.0000
C3 0.0000 -0.7157 0.7546   0.7546 -0.7157 -0.0000
C4 0.0000 -0.7157 -0.7546   -0.7546 -0.7157 -0.0000
C5 0.0000 1.4547 1.9231   1.9231 1.4547 0.0000
C6 0.0000 0.6999 3.1335   3.1335 0.6999 0.0000
C7 0.0000 -0.6999 3.1335   3.1335 -0.6999 -0.0000
C8 0.0000 -1.4547 1.9231   1.9231 -1.4547 -0.0000
C9 0.0000 1.4547 -1.9231   -1.9231 1.4547 0.0000
C10 0.0000 0.6999 -3.1335   -3.1335 0.6999 0.0000
C11 0.0000 -0.6999 -3.1335   -3.1335 -0.6999 -0.0000
C12 0.0000 -1.4547 -1.9231   -1.9231 -1.4547 -0.0000
H13 0.0000 2.5484 1.9439   1.9439 2.5484 0.0000
H14 0.0000 1.2311 4.0905   4.0905 1.2311 0.0000
H15 0.0000 -1.2311 4.0905   4.0905 -1.2311 -0.0000
H16 0.0000 -2.5484 1.9439   1.9439 -2.5484 -0.0000
H17 0.0000 2.5484 -1.9439   -1.9439 2.5484 0.0000
H18 0.0000 1.2311 -4.0905   -4.0905 1.2311 0.0000
H19 0.0000 -1.2311 -4.0905   -4.0905 -1.2311 -0.0000
H20 0.0000 -2.5484 -1.9439   -1.9439 -2.5484 -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 1.5093 1.4314 2.0801 1.3825 2.3790 2.7683 2.4649 2.7779 3.8882 4.1379 3.4469 2.1848 3.3754 3.8624 3.4740 3.2620 4.8725 5.2216 4.2352
C2 1.5093 2.0801 1.4314 2.7779 3.8882 4.1379 3.4469 1.3825 2.3790 2.7683 2.4649 3.2620 4.8725 5.2216 4.2352 2.1848 3.3754 3.8624 3.4740
C3 1.4314 2.0801 1.5093 2.4649 2.7683 2.3790 1.3825 3.4469 4.1379 3.8882 2.7779 3.4740 3.8624 3.3754 2.1848 4.2352 5.2216 4.8725 3.2620
C4 2.0801 1.4314 1.5093 3.4469 4.1379 3.8882 2.7779 2.4649 2.7683 2.3790 1.3825 4.2352 5.2216 4.8725 3.2620 3.4740 3.8624 3.3754 2.1848
C5 1.3825 2.7779 2.4649 3.4469 1.4264 2.4713 2.9093 3.8463 5.1127 5.4966 4.8226 1.0940 2.1789 3.4512 4.0031 4.0187 6.0178 6.5861 5.5658
C6 2.3790 3.8882 2.7683 4.1379 1.4264 1.3999 2.4713 5.1127 6.2671 6.4215 5.4966 2.1982 1.0945 2.1551 3.4594 5.4034 7.2436 7.4777 6.0276
C7 2.7683 4.1379 2.3790 3.8882 2.4713 1.3999 1.4264 5.4966 6.4215 6.2671 5.1127 3.4594 2.1551 1.0945 2.1982 6.0276 7.4777 7.2436 5.4034
C8 2.4649 3.4469 1.3825 2.7779 2.9093 2.4713 1.4264 4.8226 5.4966 5.1127 3.8463 4.0031 3.4512 2.1789 1.0940 5.5658 6.5861 6.0178 4.0187
C9 2.7779 1.3825 3.4469 2.4649 3.8463 5.1127 5.4966 4.8226 1.4264 2.4713 2.9093 4.0187 6.0178 6.5861 5.5658 1.0940 2.1789 3.4512 4.0031
C10 3.8882 2.3790 4.1379 2.7683 5.1127 6.2671 6.4215 5.4966 1.4264 1.3999 2.4713 5.4034 7.2436 7.4777 6.0276 2.1982 1.0945 2.1551 3.4594
C11 4.1379 2.7683 3.8882 2.3790 5.4966 6.4215 6.2671 5.1127 2.4713 1.3999 1.4264 6.0276 7.4777 7.2436 5.4034 3.4594 2.1551 1.0945 2.1982
C12 3.4469 2.4649 2.7779 1.3825 4.8226 5.4966 5.1127 3.8463 2.9093 2.4713 1.4264 5.5658 6.5861 6.0178 4.0187 4.0031 3.4512 2.1789 1.0940
H13 2.1848 3.2620 3.4740 4.2352 1.0940 2.1982 3.4594 4.0031 4.0187 5.4034 6.0276 5.5658 2.5186 4.3466 5.0969 3.8878 6.1765 7.1203 6.4104
H14 3.3754 4.8725 3.8624 5.2216 2.1789 1.0945 2.1551 3.4512 6.0178 7.2436 7.4777 6.5861 2.5186 2.4621 4.3466 6.1765 8.1810 8.5435 7.1203
H15 3.8624 5.2216 3.3754 4.8725 3.4512 2.1551 1.0945 2.1789 6.5861 7.4777 7.2436 6.0178 4.3466 2.4621 2.5186 7.1203 8.5435 8.1810 6.1765
H16 3.4740 4.2352 2.1848 3.2620 4.0031 3.4594 2.1982 1.0940 5.5658 6.0276 5.4034 4.0187 5.0969 4.3466 2.5186 6.4104 7.1203 6.1765 3.8878
H17 3.2620 2.1848 4.2352 3.4740 4.0187 5.4034 6.0276 5.5658 1.0940 2.1982 3.4594 4.0031 3.8878 6.1765 7.1203 6.4104 2.5186 4.3466 5.0969
H18 4.8725 3.3754 5.2216 3.8624 6.0178 7.2436 7.4777 6.5861 2.1789 1.0945 2.1551 3.4512 6.1765 8.1810 8.5435 7.1203 2.5186 2.4621 4.3466
H19 5.2216 3.8624 4.8725 3.3754 6.5861 7.4777 7.2436 6.0178 3.4512 2.1551 1.0945 2.1789 7.1203 8.5435 8.1810 6.1765 4.3466 2.4621 2.5186
H20 4.2352 3.4740 3.2620 2.1848 5.5658 6.0276 5.4034 4.0187 4.0031 3.4594 2.1982 1.0940 6.4104 7.1203 6.1765 3.8878 5.0969 4.3466 2.5186
Maximum atom distance is 8.5435Å 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 147.691
C1 C3 C4 90.000 C1 C3 C8 122.309
C1 C5 C6 115.747 C2 C1 C3 90.000
C2 C1 C5 147.691 C2 C4 C3 90.000
C2 C4 C12 122.309 C2 C9 C10 115.747
C3 C1 C5 122.309 C3 C4 C12 147.691
C3 C8 C7 115.747 C4 C2 C9 122.309
C4 C3 C8 147.691 C4 C12 C11 115.747
C5 C6 C7 121.944 C6 C7 C8 121.944
C9 C10 C11 121.944 C10 C11 C12 121.944
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.395 C2 C9 H17 123.395
C3 C8 H16 123.395 C4 C12 H20 123.395
C5 C6 H14 119.025 C6 C5 H13 120.858
C6 C7 H15 119.031 C7 C6 H14 119.031
C7 C8 H16 120.858 C8 C7 H15 119.025
C9 C10 H18 119.025 C10 C9 H17 120.858
C10 C11 H19 119.031 C11 C10 H18 119.031
C11 C12 H20 120.858 C12 C11 H19 119.025

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