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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

HSEh1PBE/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7150 0.7614   0.7614 0.7150 0.0000
C2 0.0000 0.7150 -0.7614   -0.7614 0.7150 0.0000
C3 0.0000 -0.7150 0.7614   0.7614 -0.7150 0.0000
C4 0.0000 -0.7150 -0.7614   -0.7614 -0.7150 0.0000
C5 0.0000 1.4442 1.9181   1.9181 1.4442 0.0000
C6 0.0000 0.6934 3.1239   3.1239 0.6934 0.0000
C7 0.0000 -0.6934 3.1239   3.1239 -0.6934 0.0000
C8 0.0000 -1.4442 1.9181   1.9181 -1.4442 0.0000
C9 0.0000 1.4442 -1.9181   -1.9181 1.4442 0.0000
C10 0.0000 0.6934 -3.1239   -3.1239 0.6934 0.0000
C11 0.0000 -0.6934 -3.1239   -3.1239 -0.6934 0.0000
C12 0.0000 -1.4442 -1.9181   -1.9181 -1.4442 0.0000
H13 0.0000 2.5272 1.9386   1.9386 2.5272 0.0000
H14 0.0000 1.2221 4.0708   4.0708 1.2221 0.0000
H15 0.0000 -1.2221 4.0708   4.0708 -1.2221 0.0000
H16 0.0000 -2.5272 1.9386   1.9386 -2.5272 0.0000
H17 0.0000 2.5272 -1.9386   -1.9386 2.5272 0.0000
H18 0.0000 1.2221 -4.0708   -4.0708 1.2221 0.0000
H19 0.0000 -1.2221 -4.0708   -4.0708 -1.2221 0.0000
H20 0.0000 -2.5272 -1.9386   -1.9386 -2.5272 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 1.5227 1.4301 2.0890 1.3674 2.3627 2.7505 2.4495 2.7769 3.8853 4.1327 3.4412 2.1609 3.3481 3.8347 3.4493 3.2517 4.8587 5.2060 4.2192
C2 1.5227 2.0890 1.4301 2.7769 3.8853 4.1327 3.4412 1.3674 2.3627 2.7505 2.4495 3.2517 4.8587 5.2060 4.2192 2.1609 3.3481 3.8347 3.4493
C3 1.4301 2.0890 1.5227 2.4495 2.7505 2.3627 1.3674 3.4412 4.1327 3.8853 2.7769 3.4493 3.8347 3.3481 2.1609 4.2192 5.2060 4.8587 3.2517
C4 2.0890 1.4301 1.5227 3.4412 4.1327 3.8853 2.7769 2.4495 2.7505 2.3627 1.3674 4.2192 5.2060 4.8587 3.2517 3.4493 3.8347 3.3481 2.1609
C5 1.3674 2.7769 2.4495 3.4412 1.4204 2.4542 2.8883 3.8362 5.0976 5.4764 4.8020 1.0832 2.1641 3.4268 3.9714 4.0059 5.9930 6.5556 5.5358
C6 2.3627 3.8853 2.7505 4.1327 1.4204 1.3867 2.4542 5.0976 6.2478 6.3999 5.4764 2.1835 1.0845 2.1367 3.4317 5.3844 7.2141 7.4453 6.0001
C7 2.7505 4.1327 2.3627 3.8853 2.4542 1.3867 1.4204 5.4764 6.3999 6.2478 5.0976 3.4317 2.1367 1.0845 2.1835 6.0001 7.4453 7.2141 5.3844
C8 2.4495 3.4412 1.3674 2.7769 2.8883 2.4542 1.4204 4.8020 5.4764 5.0976 3.8362 3.9714 3.4268 2.1641 1.0832 5.5358 6.5556 5.9930 4.0059
C9 2.7769 1.3674 3.4412 2.4495 3.8362 5.0976 5.4764 4.8020 1.4204 2.4542 2.8883 4.0059 5.9930 6.5556 5.5358 1.0832 2.1641 3.4268 3.9714
C10 3.8853 2.3627 4.1327 2.7505 5.0976 6.2478 6.3999 5.4764 1.4204 1.3867 2.4542 5.3844 7.2141 7.4453 6.0001 2.1835 1.0845 2.1367 3.4317
C11 4.1327 2.7505 3.8853 2.3627 5.4764 6.3999 6.2478 5.0976 2.4542 1.3867 1.4204 6.0001 7.4453 7.2141 5.3844 3.4317 2.1367 1.0845 2.1835
C12 3.4412 2.4495 2.7769 1.3674 4.8020 5.4764 5.0976 3.8362 2.8883 2.4542 1.4204 5.5358 6.5556 5.9930 4.0059 3.9714 3.4268 2.1641 1.0832
H13 2.1609 3.2517 3.4493 4.2192 1.0832 2.1835 3.4317 3.9714 4.0059 5.3844 6.0001 5.5358 2.4999 4.3131 5.0543 3.8772 6.1494 7.0830 6.3701
H14 3.3481 4.8587 3.8347 5.2060 2.1641 1.0845 2.1367 3.4268 5.9930 7.2141 7.4453 6.5556 2.4999 2.4442 4.3131 6.1494 8.1416 8.5006 7.0830
H15 3.8347 5.2060 3.3481 4.8587 3.4268 2.1367 1.0845 2.1641 6.5556 7.4453 7.2141 5.9930 4.3131 2.4442 2.4999 7.0830 8.5006 8.1416 6.1494
H16 3.4493 4.2192 2.1609 3.2517 3.9714 3.4317 2.1835 1.0832 5.5358 6.0001 5.3844 4.0059 5.0543 4.3131 2.4999 6.3701 7.0830 6.1494 3.8772
H17 3.2517 2.1609 4.2192 3.4493 4.0059 5.3844 6.0001 5.5358 1.0832 2.1835 3.4317 3.9714 3.8772 6.1494 7.0830 6.3701 2.4999 4.3131 5.0543
H18 4.8587 3.3481 5.2060 3.8347 5.9930 7.2141 7.4453 6.5556 2.1641 1.0845 2.1367 3.4268 6.1494 8.1416 8.5006 7.0830 2.4999 2.4442 4.3131
H19 5.2060 3.8347 4.8587 3.3481 6.5556 7.4453 7.2141 5.9930 3.4268 2.1367 1.0845 2.1641 7.0830 8.5006 8.1416 6.1494 4.3131 2.4442 2.4999
H20 4.2192 3.4493 3.2517 2.1609 5.5358 6.0001 5.3844 4.0059 3.9714 3.4317 2.1835 1.0832 6.3701 7.0830 6.1494 3.8772 5.0543 4.3131 2.4999
Maximum atom distance is 8.5006Å 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 147.776
C1 C3 C4 90.000 C1 C3 C8 122.224
C1 C5 C6 115.868 C2 C1 C3 90.000
C2 C1 C5 147.776 C2 C4 C3 90.000
C2 C4 C12 122.224 C2 C9 C10 115.868
C3 C1 C5 122.224 C3 C4 C12 147.776
C3 C8 C7 115.868 C4 C2 C9 122.224
C4 C3 C8 147.776 C4 C12 C11 115.868
C5 C6 C7 121.908 C6 C7 C8 121.908
C9 C10 C11 121.908 C10 C11 C12 121.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.307 C2 C9 H17 123.307
C3 C8 H16 123.307 C4 C12 H20 123.307
C5 C6 H14 118.912 C6 C5 H13 120.826
C6 C7 H15 119.179 C7 C6 H14 119.179
C7 C8 H16 120.826 C8 C7 H15 118.912
C9 C10 H18 118.912 C10 C9 H17 120.826
C10 C11 H19 119.179 C11 C10 H18 119.179
C11 C12 H20 120.826 C12 C11 H19 118.912

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