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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

mPW1PW91/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7069 0.7503   0.7503 0.7069 -0.0000
C2 0.0000 0.7069 -0.7503   -0.7503 0.7069 -0.0000
C3 0.0000 -0.7069 0.7503   0.7503 -0.7069 0.0000
C4 0.0000 -0.7069 -0.7503   -0.7503 -0.7069 0.0000
C5 0.0000 1.4369 1.9031   1.9031 1.4369 -0.0000
C6 0.0000 0.6903 3.0999   3.0999 0.6903 -0.0000
C7 0.0000 -0.6903 3.0999   3.0999 -0.6903 0.0000
C8 0.0000 -1.4369 1.9031   1.9031 -1.4369 0.0000
C9 0.0000 1.4369 -1.9031   -1.9031 1.4369 -0.0000
C10 0.0000 0.6903 -3.0999   -3.0999 0.6903 -0.0000
C11 0.0000 -0.6903 -3.0999   -3.0999 -0.6903 0.0000
C12 0.0000 -1.4369 -1.9031   -1.9031 -1.4369 0.0000
H13 0.0000 2.5181 1.9236   1.9236 2.5181 -0.0000
H14 0.0000 1.2142 4.0466   4.0466 1.2142 -0.0000
H15 0.0000 -1.2142 4.0466   4.0466 -1.2142 0.0000
H16 0.0000 -2.5181 1.9236   1.9236 -2.5181 0.0000
H17 0.0000 2.5181 -1.9236   -1.9236 2.5181 -0.0000
H18 0.0000 1.2142 -4.0466   -4.0466 1.2142 -0.0000
H19 0.0000 -1.2142 -4.0466   -4.0466 -1.2142 0.0000
H20 0.0000 -2.5181 -1.9236   -1.9236 -2.5181 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 1.5006 1.4138 2.0617 1.3645 2.3496 2.7336 2.4341 2.7520 3.8502 4.0958 3.4112 2.1580 3.3351 3.8152 3.4318 3.2296 4.8236 5.1672 4.1893
C2 1.5006 2.0617 1.4138 2.7520 3.8502 4.0958 3.4112 1.3645 2.3496 2.7336 2.4341 3.2296 4.8236 5.1672 4.1893 2.1580 3.3351 3.8152 3.4318
C3 1.4138 2.0617 1.5006 2.4341 2.7336 2.3496 1.3645 3.4112 4.0958 3.8502 2.7520 3.4318 3.8152 3.3351 2.1580 4.1893 5.1672 4.8236 3.2296
C4 2.0617 1.4138 1.5006 3.4112 4.0958 3.8502 2.7520 2.4341 2.7336 2.3496 1.3645 4.1893 5.1672 4.8236 3.2296 3.4318 3.8152 3.3351 2.1580
C5 1.3645 2.7520 2.4341 3.4112 1.4106 2.4407 2.8738 3.8063 5.0584 5.4364 4.7693 1.0814 2.1550 3.4092 3.9550 3.9766 5.9538 6.5136 5.5033
C6 2.3496 3.8502 2.7336 4.0958 1.4106 1.3805 2.4407 5.0584 6.1998 6.3516 5.4364 2.1736 1.0820 2.1268 3.4172 5.3457 7.1656 7.3958 5.9606
C7 2.7336 4.0958 2.3496 3.8502 2.4407 1.3805 1.4106 5.4364 6.3516 6.1998 5.0584 3.4172 2.1268 1.0820 2.1736 5.9606 7.3958 7.1656 5.3457
C8 2.4341 3.4112 1.3645 2.7520 2.8738 2.4407 1.4106 4.7693 5.4364 5.0584 3.8063 3.9550 3.4092 2.1550 1.0814 5.5033 6.5136 5.9538 3.9766
C9 2.7520 1.3645 3.4112 2.4341 3.8063 5.0584 5.4364 4.7693 1.4106 2.4407 2.8738 3.9766 5.9538 6.5136 5.5033 1.0814 2.1550 3.4092 3.9550
C10 3.8502 2.3496 4.0958 2.7336 5.0584 6.1998 6.3516 5.4364 1.4106 1.3805 2.4407 5.3457 7.1656 7.3958 5.9606 2.1736 1.0820 2.1268 3.4172
C11 4.0958 2.7336 3.8502 2.3496 5.4364 6.3516 6.1998 5.0584 2.4407 1.3805 1.4106 5.9606 7.3958 7.1656 5.3457 3.4172 2.1268 1.0820 2.1736
C12 3.4112 2.4341 2.7520 1.3645 4.7693 5.4364 5.0584 3.8063 2.8738 2.4407 1.4106 5.5033 6.5136 5.9538 3.9766 3.9550 3.4092 2.1550 1.0814
H13 2.1580 3.2296 3.4318 4.1893 1.0814 2.1736 3.4172 3.9550 3.9766 5.3457 5.9606 5.5033 2.4914 4.2938 5.0362 3.8472 6.1109 7.0408 6.3375
H14 3.3351 4.8236 3.8152 5.1672 2.1550 1.0820 2.1268 3.4092 5.9538 7.1656 7.3958 6.5136 2.4914 2.4284 4.2938 6.1109 8.0931 8.4496 7.0408
H15 3.8152 5.1672 3.3351 4.8236 3.4092 2.1268 1.0820 2.1550 6.5136 7.3958 7.1656 5.9538 4.2938 2.4284 2.4914 7.0408 8.4496 8.0931 6.1109
H16 3.4318 4.1893 2.1580 3.2296 3.9550 3.4172 2.1736 1.0814 5.5033 5.9606 5.3457 3.9766 5.0362 4.2938 2.4914 6.3375 7.0408 6.1109 3.8472
H17 3.2296 2.1580 4.1893 3.4318 3.9766 5.3457 5.9606 5.5033 1.0814 2.1736 3.4172 3.9550 3.8472 6.1109 7.0408 6.3375 2.4914 4.2938 5.0362
H18 4.8236 3.3351 5.1672 3.8152 5.9538 7.1656 7.3958 6.5136 2.1550 1.0820 2.1268 3.4092 6.1109 8.0931 8.4496 7.0408 2.4914 2.4284 4.2938
H19 5.1672 3.8152 4.8236 3.3351 6.5136 7.3958 7.1656 5.9538 3.4092 2.1268 1.0820 2.1550 7.0408 8.4496 8.0931 6.1109 4.2938 2.4284 2.4914
H20 4.1893 3.4318 3.2296 2.1580 5.5033 5.9606 5.3457 3.9766 3.9550 3.4172 2.1736 1.0814 6.3375 7.0408 6.1109 3.8472 5.0362 4.2938 2.4914
Maximum atom distance is 8.4496Å 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 147.657
C1 C3 C4 90.000 C1 C3 C8 122.343
C1 C5 C6 115.698 C2 C1 C3 90.000
C2 C1 C5 147.657 C2 C4 C3 90.000
C2 C4 C12 122.343 C2 C9 C10 115.698
C3 C1 C5 122.343 C3 C4 C12 147.657
C3 C8 C7 115.698 C4 C2 C9 122.343
C4 C3 C8 147.657 C4 C12 C11 115.698
C5 C6 C7 121.959 C6 C7 C8 121.959
C9 C10 C11 121.959 C10 C11 C12 121.959
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.429 C2 C9 H17 123.429
C3 C8 H16 123.429 C4 C12 H20 123.429
C5 C6 H14 119.078 C6 C5 H13 120.873
C6 C7 H15 118.962 C7 C6 H14 118.962
C7 C8 H16 120.873 C8 C7 H15 119.078
C9 C10 H18 119.078 C10 C9 H17 120.873
C10 C11 H19 118.962 C11 C10 H18 118.962
C11 C12 H20 120.873 C12 C11 H19 119.078

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