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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

B3LYPultrafine/6-31G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7119 0.7545   0.7545 0.7119 0.0000
C2 0.0000 0.7119 -0.7545   -0.7545 0.7119 0.0000
C3 0.0000 -0.7119 0.7545   0.7545 -0.7119 0.0000
C4 0.0000 -0.7119 -0.7545   -0.7545 -0.7119 0.0000
C5 0.0000 1.4453 1.9153   1.9153 1.4453 0.0000
C6 0.0000 0.6949 3.1212   3.1212 0.6949 0.0000
C7 0.0000 -0.6949 3.1212   3.1212 -0.6949 0.0000
C8 0.0000 -1.4453 1.9153   1.9153 -1.4453 0.0000
C9 0.0000 1.4453 -1.9153   -1.9153 1.4453 0.0000
C10 0.0000 0.6949 -3.1212   -3.1212 0.6949 0.0000
C11 0.0000 -0.6949 -3.1212   -3.1212 -0.6949 0.0000
C12 0.0000 -1.4453 -1.9153   -1.9153 -1.4453 0.0000
H13 0.0000 2.5307 1.9358   1.9358 2.5307 0.0000
H14 0.0000 1.2234 4.0701   4.0701 1.2234 0.0000
H15 0.0000 -1.2234 4.0701   4.0701 -1.2234 0.0000
H16 0.0000 -2.5307 1.9358   1.9358 -2.5307 0.0000
H17 0.0000 2.5307 -1.9358   -1.9358 2.5307 0.0000
H18 0.0000 1.2234 -4.0701   -4.0701 1.2234 0.0000
H19 0.0000 -1.2234 -4.0701   -4.0701 -1.2234 0.0000
H20 0.0000 -2.5307 -1.9358   -1.9358 -2.5307 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 1.5090 1.4239 2.0747 1.3731 2.3667 2.7533 2.4497 2.7687 3.8757 4.1231 3.4324 2.1688 3.3549 3.8391 3.4511 3.2474 4.8517 5.1983 4.2134
C2 1.5090 2.0747 1.4239 2.7687 3.8757 4.1231 3.4324 1.3731 2.3667 2.7533 2.4497 3.2474 4.8517 5.1983 4.2134 2.1688 3.3549 3.8391 3.4511
C3 1.4239 2.0747 1.5090 2.4497 2.7533 2.3667 1.3731 3.4324 4.1231 3.8757 2.7687 3.4511 3.8391 3.3549 2.1688 4.2134 5.1983 4.8517 3.2474
C4 2.0747 1.4239 1.5090 3.4324 4.1231 3.8757 2.7687 2.4497 2.7533 2.3667 1.3731 4.2134 5.1983 4.8517 3.2474 3.4511 3.8391 3.3549 2.1688
C5 1.3731 2.7687 2.4497 3.4324 1.4203 2.4566 2.8906 3.8305 5.0920 5.4723 4.7988 1.0856 2.1663 3.4301 3.9761 4.0011 5.9895 6.5534 5.5353
C6 2.3667 3.8757 2.7533 4.1231 1.4203 1.3899 2.4566 5.0920 6.2423 6.3952 5.4723 2.1852 1.0862 2.1402 3.4366 5.3799 7.2107 7.4428 5.9982
C7 2.7533 4.1231 2.3667 3.8757 2.4566 1.3899 1.4203 5.4723 6.3952 6.2423 5.0920 3.4366 2.1402 1.0862 2.1852 5.9982 7.4428 7.2107 5.3799
C8 2.4497 3.4324 1.3731 2.7687 2.8906 2.4566 1.4203 4.7988 5.4723 5.0920 3.8305 3.9761 3.4301 2.1663 1.0856 5.5353 6.5534 5.9895 4.0011
C9 2.7687 1.3731 3.4324 2.4497 3.8305 5.0920 5.4723 4.7988 1.4203 2.4566 2.8906 4.0011 5.9895 6.5534 5.5353 1.0856 2.1663 3.4301 3.9761
C10 3.8757 2.3667 4.1231 2.7533 5.0920 6.2423 6.3952 5.4723 1.4203 1.3899 2.4566 5.3799 7.2107 7.4428 5.9982 2.1852 1.0862 2.1402 3.4366
C11 4.1231 2.7533 3.8757 2.3667 5.4723 6.3952 6.2423 5.0920 2.4566 1.3899 1.4203 5.9982 7.4428 7.2107 5.3799 3.4366 2.1402 1.0862 2.1852
C12 3.4324 2.4497 2.7687 1.3731 4.7988 5.4723 5.0920 3.8305 2.8906 2.4566 1.4203 5.5353 6.5534 5.9895 4.0011 3.9761 3.4301 2.1663 1.0856
H13 2.1688 3.2474 3.4511 4.2134 1.0856 2.1852 3.4366 3.9761 4.0011 5.3799 5.9982 5.5353 2.5029 4.3184 5.0615 3.8716 6.1466 7.0827 6.3724
H14 3.3549 4.8517 3.8391 5.1983 2.1663 1.0862 2.1402 3.4301 5.9895 7.2107 7.4428 6.5534 2.5029 2.4468 4.3184 6.1466 8.1403 8.5000 7.0827
H15 3.8391 5.1983 3.3549 4.8517 3.4301 2.1402 1.0862 2.1663 6.5534 7.4428 7.2107 5.9895 4.3184 2.4468 2.5029 7.0827 8.5000 8.1403 6.1466
H16 3.4511 4.2134 2.1688 3.2474 3.9761 3.4366 2.1852 1.0856 5.5353 5.9982 5.3799 4.0011 5.0615 4.3184 2.5029 6.3724 7.0827 6.1466 3.8716
H17 3.2474 2.1688 4.2134 3.4511 4.0011 5.3799 5.9982 5.5353 1.0856 2.1852 3.4366 3.9761 3.8716 6.1466 7.0827 6.3724 2.5029 4.3184 5.0615
H18 4.8517 3.3549 5.1983 3.8391 5.9895 7.2107 7.4428 6.5534 2.1663 1.0862 2.1402 3.4301 6.1466 8.1403 8.5000 7.0827 2.5029 2.4468 4.3184
H19 5.1983 3.8391 4.8517 3.3549 6.5534 7.4428 7.2107 5.9895 3.4301 2.1402 1.0862 2.1663 7.0827 8.5000 8.1403 6.1466 4.3184 2.4468 2.5029
H20 4.2134 3.4511 3.2474 2.1688 5.5353 5.9982 5.3799 4.0011 3.9761 3.4366 2.1852 1.0856 6.3724 7.0827 6.1466 3.8716 5.0615 4.3184 2.5029
Maximum atom distance is 8.5000Å 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 147.715
C1 C3 C4 90.000 C1 C3 C8 122.285
C1 C5 C6 115.823 C2 C1 C3 90.000
C2 C1 C5 147.715 C2 C4 C3 90.000
C2 C4 C12 122.285 C2 C9 C10 115.823
C3 C1 C5 122.285 C3 C4 C12 147.715
C3 C8 C7 115.823 C4 C2 C9 122.285
C4 C3 C8 147.715 C4 C12 C11 115.823
C5 C6 C7 121.892 C6 C7 C8 121.892
C9 C10 C11 121.892 C10 C11 C12 121.892
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.370 C2 C9 H17 123.370
C3 C8 H16 123.370 C4 C12 H20 123.370
C5 C6 H14 118.995 C6 C5 H13 120.807
C6 C7 H15 119.113 C7 C6 H14 119.113
C7 C8 H16 120.807 C8 C7 H15 118.995
C9 C10 H18 118.995 C10 C9 H17 120.807
C10 C11 H19 119.113 C11 C10 H18 119.113
C11 C12 H20 120.807 C12 C11 H19 118.995

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