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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

HF/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7081 0.7551   0.7551 0.7081 -0.0000
C2 0.0000 0.7081 -0.7551   -0.7551 0.7081 -0.0000
C3 0.0000 -0.7081 0.7551   0.7551 -0.7081 0.0000
C4 0.0000 -0.7081 -0.7551   -0.7551 -0.7081 0.0000
C5 0.0000 1.4383 1.9034   1.9034 1.4383 -0.0000
C6 0.0000 0.6885 3.1089   3.1089 0.6885 -0.0000
C7 0.0000 -0.6885 3.1089   3.1089 -0.6885 0.0000
C8 0.0000 -1.4383 1.9034   1.9034 -1.4383 0.0000
C9 0.0000 1.4383 -1.9034   -1.9034 1.4383 -0.0000
C10 0.0000 0.6885 -3.1089   -3.1089 0.6885 -0.0000
C11 0.0000 -0.6885 -3.1089   -3.1089 -0.6885 0.0000
C12 0.0000 -1.4383 -1.9034   -1.9034 -1.4383 0.0000
H13 0.0000 2.5178 1.9243   1.9243 2.5178 -0.0000
H14 0.0000 1.2131 4.0537   4.0537 1.2131 -0.0000
H15 0.0000 -1.2131 4.0537   4.0537 -1.2131 0.0000
H16 0.0000 -2.5178 1.9243   1.9243 -2.5178 0.0000
H17 0.0000 2.5178 -1.9243   -1.9243 2.5178 -0.0000
H18 0.0000 1.2131 -4.0537   -4.0537 1.2131 -0.0000
H19 0.0000 -1.2131 -4.0537   -4.0537 -1.2131 0.0000
H20 0.0000 -2.5178 -1.9243   -1.9243 -2.5178 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 1.5101 1.4163 2.0703 1.3608 2.3539 2.7370 2.4343 2.7569 3.8640 4.1086 3.4168 2.1545 3.3370 3.8173 3.4313 3.2332 4.8352 5.1783 4.1935
C2 1.5101 2.0703 1.4163 2.7569 3.8640 4.1086 3.4168 1.3608 2.3539 2.7370 2.4343 3.2332 4.8352 5.1783 4.1935 2.1545 3.3370 3.8173 3.4313
C3 1.4163 2.0703 1.5101 2.4343 2.7370 2.3539 1.3608 3.4168 4.1086 3.8640 2.7569 3.4313 3.8173 3.3370 2.1545 4.1935 5.1783 4.8352 3.2332
C4 2.0703 1.4163 1.5101 3.4168 4.1086 3.8640 2.7569 2.4343 2.7370 2.3539 1.3608 4.1935 5.1783 4.8352 3.2332 3.4313 3.8173 3.3370 2.1545
C5 1.3608 2.7569 2.4343 3.4168 1.4196 2.4447 2.8766 3.8068 5.0681 5.4449 4.7715 1.0797 2.1620 3.4137 3.9562 3.9770 5.9614 6.5205 5.5047
C6 2.3539 3.8640 2.7370 4.1086 1.4196 1.3770 2.4447 5.0681 6.2178 6.3684 5.4449 2.1794 1.0807 2.1234 3.4181 5.3553 7.1817 7.4107 5.9677
C7 2.7370 4.1086 2.3539 3.8640 2.4447 1.3770 1.4196 5.4449 6.3684 6.2178 5.0681 3.4181 2.1234 1.0807 2.1794 5.9677 7.4107 7.1817 5.3553
C8 2.4343 3.4168 1.3608 2.7569 2.8766 2.4447 1.4196 4.7715 5.4449 5.0681 3.8068 3.9562 3.4137 2.1620 1.0797 5.5047 6.5205 5.9614 3.9770
C9 2.7569 1.3608 3.4168 2.4343 3.8068 5.0681 5.4449 4.7715 1.4196 2.4447 2.8766 3.9770 5.9614 6.5205 5.5047 1.0797 2.1620 3.4137 3.9562
C10 3.8640 2.3539 4.1086 2.7370 5.0681 6.2178 6.3684 5.4449 1.4196 1.3770 2.4447 5.3553 7.1817 7.4107 5.9677 2.1794 1.0807 2.1234 3.4181
C11 4.1086 2.7370 3.8640 2.3539 5.4449 6.3684 6.2178 5.0681 2.4447 1.3770 1.4196 5.9677 7.4107 7.1817 5.3553 3.4181 2.1234 1.0807 2.1794
C12 3.4168 2.4343 2.7569 1.3608 4.7715 5.4449 5.0681 3.8068 2.8766 2.4447 1.4196 5.5047 6.5205 5.9614 3.9770 3.9562 3.4137 2.1620 1.0797
H13 2.1545 3.2332 3.4313 4.1935 1.0797 2.1794 3.4181 3.9562 3.9770 5.3553 5.9677 5.5047 2.4973 4.2958 5.0356 3.8486 6.1187 7.0467 6.3379
H14 3.3370 4.8352 3.8173 5.1783 2.1620 1.0807 2.1234 3.4137 5.9614 7.1817 7.4107 6.5205 2.4973 2.4262 4.2958 6.1187 8.1074 8.4626 7.0467
H15 3.8173 5.1783 3.3370 4.8352 3.4137 2.1234 1.0807 2.1620 6.5205 7.4107 7.1817 5.9614 4.2958 2.4262 2.4973 7.0467 8.4626 8.1074 6.1187
H16 3.4313 4.1935 2.1545 3.2332 3.9562 3.4181 2.1794 1.0797 5.5047 5.9677 5.3553 3.9770 5.0356 4.2958 2.4973 6.3379 7.0467 6.1187 3.8486
H17 3.2332 2.1545 4.1935 3.4313 3.9770 5.3553 5.9677 5.5047 1.0797 2.1794 3.4181 3.9562 3.8486 6.1187 7.0467 6.3379 2.4973 4.2958 5.0356
H18 4.8352 3.3370 5.1783 3.8173 5.9614 7.1817 7.4107 6.5205 2.1620 1.0807 2.1234 3.4137 6.1187 8.1074 8.4626 7.0467 2.4973 2.4262 4.2958
H19 5.1783 3.8173 4.8352 3.3370 6.5205 7.4107 7.1817 5.9614 3.4137 2.1234 1.0807 2.1620 7.0467 8.4626 8.1074 6.1187 4.2958 2.4262 2.4973
H20 4.1935 3.4313 3.2332 2.1545 5.5047 5.9677 5.3553 3.9770 3.9562 3.4181 2.1794 1.0797 6.3379 7.0467 6.1187 3.8486 5.0356 4.2958 2.4973
Maximum atom distance is 8.4626Å 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 147.551
C1 C3 C4 90.000 C1 C3 C8 122.449
C1 C5 C6 115.670 C2 C1 C3 90.000
C2 C1 C5 147.551 C2 C4 C3 90.000
C2 C4 C12 122.449 C2 C9 C10 115.670
C3 C1 C5 122.449 C3 C4 C12 147.551
C3 C8 C7 115.670 C4 C2 C9 122.449
C4 C3 C8 147.551 C4 C12 C11 115.670
C5 C6 C7 121.881 C6 C7 C8 121.881
C9 C10 C11 121.881 C10 C11 C12 121.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.557 C2 C9 H17 123.557
C3 C8 H16 123.557 C4 C12 H20 123.557
C5 C6 H14 119.078 C6 C5 H13 120.773
C6 C7 H15 119.040 C7 C6 H14 119.040
C7 C8 H16 120.773 C8 C7 H15 119.078
C9 C10 H18 119.078 C10 C9 H17 120.773
C10 C11 H19 119.040 C11 C10 H18 119.040
C11 C12 H20 120.773 C12 C11 H19 119.078

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