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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

B3PW91/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7104 0.7522   0.7522 0.7104 -0.0000
C2 0.0000 0.7104 -0.7522   -0.7522 0.7104 -0.0000
C3 0.0000 -0.7104 0.7522   0.7522 -0.7104 0.0000
C4 0.0000 -0.7104 -0.7522   -0.7522 -0.7104 0.0000
C5 0.0000 1.4439 1.9117   1.9117 1.4439 -0.0000
C6 0.0000 0.6943 3.1147   3.1147 0.6943 -0.0000
C7 0.0000 -0.6943 3.1147   3.1147 -0.6943 0.0000
C8 0.0000 -1.4439 1.9117   1.9117 -1.4439 0.0000
C9 0.0000 1.4439 -1.9117   -1.9117 1.4439 -0.0000
C10 0.0000 0.6943 -3.1147   -3.1147 0.6943 -0.0000
C11 0.0000 -0.6943 -3.1147   -3.1147 -0.6943 0.0000
C12 0.0000 -1.4439 -1.9117   -1.9117 -1.4439 0.0000
H13 0.0000 2.5303 1.9323   1.9323 2.5303 -0.0000
H14 0.0000 1.2229 4.0647   4.0647 1.2229 -0.0000
H15 0.0000 -1.2229 4.0647   4.0647 -1.2229 0.0000
H16 0.0000 -2.5303 1.9323   1.9323 -2.5303 0.0000
H17 0.0000 2.5303 -1.9323   -1.9323 2.5303 -0.0000
H18 0.0000 1.2229 -4.0647   -4.0647 1.2229 -0.0000
H19 0.0000 -1.2229 -4.0647   -4.0647 -1.2229 0.0000
H20 0.0000 -2.5303 -1.9323   -1.9323 -2.5303 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 1.5044 1.4209 2.0693 1.3720 2.3625 2.7486 2.4465 2.7630 3.8669 4.1141 3.4260 2.1690 3.3519 3.8354 3.4489 3.2432 4.8441 5.1904 4.2082
C2 1.5044 2.0693 1.4209 2.7630 3.8669 4.1141 3.4260 1.3720 2.3625 2.7486 2.4465 3.2432 4.8441 5.1904 4.2082 2.1690 3.3519 3.8354 3.4489
C3 1.4209 2.0693 1.5044 2.4465 2.7486 2.3625 1.3720 3.4260 4.1141 3.8669 2.7630 3.4489 3.8354 3.3519 2.1690 4.2082 5.1904 4.8441 3.2432
C4 2.0693 1.4209 1.5044 3.4260 4.1141 3.8669 2.7630 2.4465 2.7486 2.3625 1.3720 4.2082 5.1904 4.8441 3.2432 3.4489 3.8354 3.3519 2.1690
C5 1.3720 2.7630 2.4465 3.4260 1.4174 2.4534 2.8878 3.8233 5.0819 5.4622 4.7914 1.0866 2.1643 3.4275 3.9742 3.9945 5.9804 6.5444 5.5290
C6 2.3625 3.8669 2.7486 4.1141 1.4174 1.3886 2.4534 5.0819 6.2294 6.3823 5.4622 2.1837 1.0872 2.1397 3.4345 5.3705 7.1988 7.4309 5.9892
C7 2.7486 4.1141 2.3625 3.8669 2.4534 1.3886 1.4174 5.4622 6.3823 6.2294 5.0819 3.4345 2.1397 1.0872 2.1837 5.9892 7.4309 7.1988 5.3705
C8 2.4465 3.4260 1.3720 2.7630 2.8878 2.4534 1.4174 4.7914 5.4622 5.0819 3.8233 3.9742 3.4275 2.1643 1.0866 5.5290 6.5444 5.9804 3.9945
C9 2.7630 1.3720 3.4260 2.4465 3.8233 5.0819 5.4622 4.7914 1.4174 2.4534 2.8878 3.9945 5.9804 6.5444 5.5290 1.0866 2.1643 3.4275 3.9742
C10 3.8669 2.3625 4.1141 2.7486 5.0819 6.2294 6.3823 5.4622 1.4174 1.3886 2.4534 5.3705 7.1988 7.4309 5.9892 2.1837 1.0872 2.1397 3.4345
C11 4.1141 2.7486 3.8669 2.3625 5.4622 6.3823 6.2294 5.0819 2.4534 1.3886 1.4174 5.9892 7.4309 7.1988 5.3705 3.4345 2.1397 1.0872 2.1837
C12 3.4260 2.4465 2.7630 1.3720 4.7914 5.4622 5.0819 3.8233 2.8878 2.4534 1.4174 5.5290 6.5444 5.9804 3.9945 3.9742 3.4275 2.1643 1.0866
H13 2.1690 3.2432 3.4489 4.2082 1.0866 2.1837 3.4345 3.9742 3.9945 5.3705 5.9892 5.5290 2.5012 4.3167 5.0606 3.8646 6.1378 7.0746 6.3674
H14 3.3519 4.8441 3.8354 5.1904 2.1643 1.0872 2.1397 3.4275 5.9804 7.1988 7.4309 6.5444 2.5012 2.4458 4.3167 6.1378 8.1294 8.4893 7.0746
H15 3.8354 5.1904 3.3519 4.8441 3.4275 2.1397 1.0872 2.1643 6.5444 7.4309 7.1988 5.9804 4.3167 2.4458 2.5012 7.0746 8.4893 8.1294 6.1378
H16 3.4489 4.2082 2.1690 3.2432 3.9742 3.4345 2.1837 1.0866 5.5290 5.9892 5.3705 3.9945 5.0606 4.3167 2.5012 6.3674 7.0746 6.1378 3.8646
H17 3.2432 2.1690 4.2082 3.4489 3.9945 5.3705 5.9892 5.5290 1.0866 2.1837 3.4345 3.9742 3.8646 6.1378 7.0746 6.3674 2.5012 4.3167 5.0606
H18 4.8441 3.3519 5.1904 3.8354 5.9804 7.1988 7.4309 6.5444 2.1643 1.0872 2.1397 3.4275 6.1378 8.1294 8.4893 7.0746 2.5012 2.4458 4.3167
H19 5.1904 3.8354 4.8441 3.3519 6.5444 7.4309 7.1988 5.9804 3.4275 2.1397 1.0872 2.1643 7.0746 8.4893 8.1294 6.1378 4.3167 2.4458 2.5012
H20 4.2082 3.4489 3.2432 2.1690 5.5290 5.9892 5.3705 3.9945 3.9742 3.4345 2.1837 1.0866 6.3674 7.0746 6.1378 3.8646 5.0606 4.3167 2.5012
Maximum atom distance is 8.4893Å 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 147.683
C1 C3 C4 90.000 C1 C3 C8 122.317
C1 C5 C6 115.756 C2 C1 C3 90.000
C2 C1 C5 147.683 C2 C4 C3 90.000
C2 C4 C12 122.317 C2 C9 C10 115.756
C3 C1 C5 122.317 C3 C4 C12 147.683
C3 C8 C7 115.756 C4 C2 C9 122.317
C4 C3 C8 147.683 C4 C12 C11 115.756
C5 C6 C7 121.926 C6 C7 C8 121.926
C9 C10 C11 121.926 C10 C11 C12 121.926
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H13 123.406 C2 C9 H17 123.406
C3 C8 H16 123.406 C4 C12 H20 123.406
C5 C6 H14 118.981 C6 C5 H13 120.838
C6 C7 H15 119.092 C7 C6 H14 119.092
C7 C8 H16 120.838 C8 C7 H15 118.981
C9 C10 H18 118.981 C10 C9 H17 120.838
C10 C11 H19 119.092 C11 C10 H18 119.092
C11 C12 H20 120.838 C12 C11 H19 118.981

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