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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7128 0.7535   0.7535 0.7128 0.0000
C2 0.0000 0.7128 -0.7535   -0.7535 0.7128 0.0000
C3 0.0000 -0.7128 0.7535   0.7535 -0.7128 0.0000
C4 0.0000 -0.7128 -0.7535   -0.7535 -0.7128 0.0000
C5 0.0000 1.4479 1.9168   1.9168 1.4479 0.0000
C6 0.0000 0.6962 3.1214   3.1214 0.6962 0.0000
C7 0.0000 -0.6962 3.1214   3.1214 -0.6962 0.0000
C8 0.0000 -1.4479 1.9168   1.9168 -1.4479 0.0000
C9 0.0000 1.4479 -1.9168   -1.9168 1.4479 0.0000
C10 0.0000 0.6962 -3.1214   -3.1214 0.6962 0.0000
C11 0.0000 -0.6962 -3.1214   -3.1214 -0.6962 0.0000
C12 0.0000 -1.4479 -1.9168   -1.9168 -1.4479 0.0000
H13 0.0000 2.5380 1.9385   1.9385 2.5380 0.0000
H14 0.0000 1.2243 4.0757   4.0757 1.2243 0.0000
H15 0.0000 -1.2243 4.0757   4.0757 -1.2243 0.0000
H16 0.0000 -2.5380 1.9385   1.9385 -2.5380 0.0000
H17 0.0000 2.5380 -1.9385   -1.9385 2.5380 0.0000
H18 0.0000 1.2243 -4.0757   -4.0757 1.2243 0.0000
H19 0.0000 -1.2243 -4.0757   -4.0757 -1.2243 0.0000
H20 0.0000 -2.5380 -1.9385   -1.9385 -2.5380 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 1.5070 1.4256 2.0745 1.3761 2.3679 2.7554 2.4539 2.7696 3.8749 4.1231 3.4350 2.1761 3.3614 3.8457 3.4601 3.2524 4.8563 5.2033 4.2207
C2 1.5070 2.0745 1.4256 2.7696 3.8749 4.1231 3.4350 1.3761 2.3679 2.7554 2.4539 3.2524 4.8563 5.2033 4.2207 2.1761 3.3614 3.8457 3.4601
C3 1.4256 2.0745 1.5070 2.4539 2.7554 2.3679 1.3761 3.4350 4.1231 3.8749 2.7696 3.4601 3.8457 3.3614 2.1761 4.2207 5.2033 4.8563 3.2524
C4 2.0745 1.4256 1.5070 3.4350 4.1231 3.8749 2.7696 2.4539 2.7554 2.3679 1.3761 4.2207 5.2033 4.8563 3.2524 3.4601 3.8457 3.3614 2.1761
C5 1.3761 2.7696 2.4539 3.4350 1.4199 2.4593 2.8958 3.8336 5.0939 5.4754 4.8044 1.0903 2.1705 3.4354 3.9860 4.0064 5.9967 6.5613 5.5453
C6 2.3679 3.8749 2.7554 4.1231 1.4199 1.3924 2.4593 5.0939 6.2427 6.3961 5.4754 2.1890 1.0908 2.1446 3.4437 5.3846 7.2165 7.4489 6.0052
C7 2.7554 4.1231 2.3679 3.8749 2.4593 1.3924 1.4199 5.4754 6.3961 6.2427 5.0939 3.4437 2.1446 1.0908 2.1890 6.0052 7.4489 7.2165 5.3846
C8 2.4539 3.4350 1.3761 2.7696 2.8958 2.4593 1.4199 4.8044 5.4754 5.0939 3.8336 3.9860 3.4354 2.1705 1.0903 5.5453 6.5613 5.9967 4.0064
C9 2.7696 1.3761 3.4350 2.4539 3.8336 5.0939 5.4754 4.8044 1.4199 2.4593 2.8958 4.0064 5.9967 6.5613 5.5453 1.0903 2.1705 3.4354 3.9860
C10 3.8749 2.3679 4.1231 2.7554 5.0939 6.2427 6.3961 5.4754 1.4199 1.3924 2.4593 5.3846 7.2165 7.4489 6.0052 2.1890 1.0908 2.1446 3.4437
C11 4.1231 2.7554 3.8749 2.3679 5.4754 6.3961 6.2427 5.0939 2.4593 1.3924 1.4199 6.0052 7.4489 7.2165 5.3846 3.4437 2.1446 1.0908 2.1890
C12 3.4350 2.4539 2.7696 1.3761 4.8044 5.4754 5.0939 3.8336 2.8958 2.4593 1.4199 5.5453 6.5613 5.9967 4.0064 3.9860 3.4354 2.1705 1.0903
H13 2.1761 3.2524 3.4601 4.2207 1.0903 2.1890 3.4437 3.9860 4.0064 5.3846 6.0052 5.5453 2.5087 4.3270 5.0760 3.8769 6.1560 7.0941 6.3872
H14 3.3614 4.8563 3.8457 5.2033 2.1705 1.0908 2.1446 3.4354 5.9967 7.2165 7.4489 6.5613 2.5087 2.4487 4.3270 6.1560 8.1515 8.5113 7.0941
H15 3.8457 5.2033 3.3614 4.8563 3.4354 2.1446 1.0908 2.1705 6.5613 7.4489 7.2165 5.9967 4.3270 2.4487 2.5087 7.0941 8.5113 8.1515 6.1560
H16 3.4601 4.2207 2.1761 3.2524 3.9860 3.4437 2.1890 1.0903 5.5453 6.0052 5.3846 4.0064 5.0760 4.3270 2.5087 6.3872 7.0941 6.1560 3.8769
H17 3.2524 2.1761 4.2207 3.4601 4.0064 5.3846 6.0052 5.5453 1.0903 2.1890 3.4437 3.9860 3.8769 6.1560 7.0941 6.3872 2.5087 4.3270 5.0760
H18 4.8563 3.3614 5.2033 3.8457 5.9967 7.2165 7.4489 6.5613 2.1705 1.0908 2.1446 3.4354 6.1560 8.1515 8.5113 7.0941 2.5087 2.4487 4.3270
H19 5.2033 3.8457 4.8563 3.3614 6.5613 7.4489 7.2165 5.9967 3.4354 2.1446 1.0908 2.1705 7.0941 8.5113 8.1515 6.1560 4.3270 2.4487 2.5087
H20 4.2207 3.4601 3.2524 2.1761 5.5453 6.0052 5.3846 4.0064 3.9860 3.4437 2.1890 1.0903 6.3872 7.0941 6.1560 3.8769 5.0760 4.3270 2.5087
Maximum atom distance is 8.5113Å 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 147.710
C1 C3 C4 90.000 C1 C3 C8 122.290
C1 C5 C6 115.744 C2 C1 C3 90.000
C2 C1 C5 147.710 C2 C4 C3 90.000
C2 C4 C12 122.290 C2 C9 C10 115.744
C3 C1 C5 122.290 C3 C4 C12 147.710
C3 C8 C7 115.744 C4 C2 C9 122.290
C4 C3 C8 147.710 C4 C12 C11 115.744
C5 C6 C7 121.966 C6 C7 C8 121.966
C9 C10 C11 121.966 C10 C11 C12 121.966
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 119.074 C6 C5 H13 120.826
C6 C7 H15 118.960 C7 C6 H14 118.960
C7 C8 H16 120.826 C8 C7 H15 119.074
C9 C10 H18 119.074 C10 C9 H17 120.826
C10 C11 H19 118.960 C11 C10 H18 118.960
C11 C12 H20 120.826 C12 C11 H19 119.074

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