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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

MP2/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7277 0.7695   0.7695 0.7277 -0.0000
C2 0.0000 0.7277 -0.7695   -0.7695 0.7277 -0.0000
C3 0.0000 -0.7277 0.7695   0.7695 -0.7277 0.0000
C4 0.0000 -0.7277 -0.7695   -0.7695 -0.7277 0.0000
C5 0.0000 1.4716 1.9447   1.9447 1.4716 -0.0000
C6 0.0000 0.7032 3.1703   3.1703 0.7032 -0.0000
C7 0.0000 -0.7032 3.1703   3.1703 -0.7032 0.0000
C8 0.0000 -1.4716 1.9447   1.9447 -1.4716 0.0000
C9 0.0000 1.4716 -1.9447   -1.9447 1.4716 -0.0000
C10 0.0000 0.7032 -3.1703   -3.1703 0.7032 -0.0000
C11 0.0000 -0.7032 -3.1703   -3.1703 -0.7032 0.0000
C12 0.0000 -1.4716 -1.9447   -1.9447 -1.4716 0.0000
H13 0.0000 2.5724 1.9739   1.9739 2.5724 -0.0000
H14 0.0000 1.2379 4.1335   4.1335 1.2379 -0.0000
H15 0.0000 -1.2379 4.1335   4.1335 -1.2379 0.0000
H16 0.0000 -2.5724 1.9739   1.9739 -2.5724 0.0000
H17 0.0000 2.5724 -1.9739   -1.9739 2.5724 -0.0000
H18 0.0000 1.2379 -4.1335   -4.1335 1.2379 -0.0000
H19 0.0000 -1.2379 -4.1335   -4.1335 -1.2379 0.0000
H20 0.0000 -2.5724 -1.9739   -1.9739 -2.5724 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 1.5390 1.4553 2.1181 1.3909 2.4009 2.7949 2.4935 2.8143 3.9399 4.1916 3.4933 2.2031 3.4024 3.8961 3.5130 3.3059 4.9294 5.2823 4.2915
C2 1.5390 2.1181 1.4553 2.8143 3.9399 4.1916 3.4933 1.3909 2.4009 2.7949 2.4935 3.3059 4.9294 5.2823 4.2915 2.2031 3.4024 3.8961 3.5130
C3 1.4553 2.1181 1.5390 2.4935 2.7949 2.4009 1.3909 3.4933 4.1916 3.9399 2.8143 3.5130 3.8961 3.4024 2.2031 4.2915 5.2823 4.9294 3.3059
C4 2.1181 1.4553 1.5390 3.4933 4.1916 3.9399 2.8143 2.4935 2.7949 2.4009 1.3909 4.2915 5.2823 4.9294 3.3059 3.5130 3.8961 3.4024 2.2031
C5 1.3909 2.8143 2.4935 3.4933 1.4466 2.4964 2.9431 3.8894 5.1724 5.5581 4.8774 1.1012 2.2012 3.4831 4.0441 4.0703 6.0826 6.6547 5.6311
C6 2.4009 3.9399 2.7949 4.1916 1.4466 1.4064 2.4964 5.1724 6.3406 6.4947 5.5581 2.2193 1.1016 2.1669 3.4873 5.4733 7.3233 7.5573 6.0986
C7 2.7949 4.1916 2.4009 3.9399 2.4964 1.4064 1.4466 5.5581 6.4947 6.3406 5.1724 3.4873 2.1669 1.1016 2.2193 6.0986 7.5573 7.3233 5.4733
C8 2.4935 3.4933 1.3909 2.8143 2.9431 2.4964 1.4466 4.8774 5.5581 5.1724 3.8894 4.0441 3.4831 2.2012 1.1012 5.6311 6.6547 6.0826 4.0703
C9 2.8143 1.3909 3.4933 2.4935 3.8894 5.1724 5.5581 4.8774 1.4466 2.4964 2.9431 4.0703 6.0826 6.6547 5.6311 1.1012 2.2012 3.4831 4.0441
C10 3.9399 2.4009 4.1916 2.7949 5.1724 6.3406 6.4947 5.5581 1.4466 1.4064 2.4964 5.4733 7.3233 7.5573 6.0986 2.2193 1.1016 2.1669 3.4873
C11 4.1916 2.7949 3.9399 2.4009 5.5581 6.4947 6.3406 5.1724 2.4964 1.4064 1.4466 6.0986 7.5573 7.3233 5.4733 3.4873 2.1669 1.1016 2.2193
C12 3.4933 2.4935 2.8143 1.3909 4.8774 5.5581 5.1724 3.8894 2.9431 2.4964 1.4466 5.6311 6.6547 6.0826 4.0703 4.0441 3.4831 2.2012 1.1012
H13 2.2031 3.3059 3.5130 4.2915 1.1012 2.2193 3.4873 4.0441 4.0703 5.4733 6.0986 5.6311 2.5386 4.3797 5.1448 3.9478 6.2514 7.1985 6.4849
H14 3.4024 4.9294 3.8961 5.2823 2.2012 1.1016 2.1669 3.4831 6.0826 7.3233 7.5573 6.6547 2.5386 2.4757 4.3797 6.2514 8.2669 8.6297 7.1985
H15 3.8961 5.2823 3.4024 4.9294 3.4831 2.1669 1.1016 2.2012 6.6547 7.5573 7.3233 6.0826 4.3797 2.4757 2.5386 7.1985 8.6297 8.2669 6.2514
H16 3.5130 4.2915 2.2031 3.3059 4.0441 3.4873 2.2193 1.1012 5.6311 6.0986 5.4733 4.0703 5.1448 4.3797 2.5386 6.4849 7.1985 6.2514 3.9478
H17 3.3059 2.2031 4.2915 3.5130 4.0703 5.4733 6.0986 5.6311 1.1012 2.2193 3.4873 4.0441 3.9478 6.2514 7.1985 6.4849 2.5386 4.3797 5.1448
H18 4.9294 3.4024 5.2823 3.8961 6.0826 7.3233 7.5573 6.6547 2.2012 1.1016 2.1669 3.4831 6.2514 8.2669 8.6297 7.1985 2.5386 2.4757 4.3797
H19 5.2823 3.8961 4.9294 3.4024 6.6547 7.5573 7.3233 6.0826 3.4831 2.1669 1.1016 2.2012 7.1985 8.6297 8.2669 6.2514 4.3797 2.4757 2.5386
H20 4.2915 3.5130 3.3059 2.2031 5.6311 6.0986 5.4733 4.0703 4.0441 3.4873 2.2193 1.1012 6.4849 7.1985 6.2514 3.9478 5.1448 4.3797 2.5386
Maximum atom distance is 8.6297Å 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 147.665
C1 C3 C4 90.000 C1 C3 C8 122.335
C1 C5 C6 115.581 C2 C1 C3 90.000
C2 C1 C5 147.665 C2 C4 C3 90.000
C2 C4 C12 122.335 C2 C9 C10 115.581
C3 C1 C5 122.335 C3 C4 C12 147.665
C3 C8 C7 115.581 C4 C2 C9 122.335
C4 C3 C8 147.665 C4 C12 C11 115.581
C5 C6 C7 122.084 C6 C7 C8 122.084
C9 C10 C11 122.084 C10 C11 C12 122.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.855 C2 C9 H17 123.855
C3 C8 H16 123.855 C4 C12 H20 123.855
C5 C6 H14 118.880 C6 C5 H13 120.564
C6 C7 H15 119.036 C7 C6 H14 119.036
C7 C8 H16 120.564 C8 C7 H15 118.880
C9 C10 H18 118.880 C10 C9 H17 120.564
C10 C11 H19 119.036 C11 C10 H18 119.036
C11 C12 H20 120.564 C12 C11 H19 118.880

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