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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

PBE1PBE/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7097 0.7513   0.7513 0.7097 0.0000
C2 0.0000 0.7097 -0.7513   -0.7513 0.7097 0.0000
C3 0.0000 -0.7097 0.7513   0.7513 -0.7097 0.0000
C4 0.0000 -0.7097 -0.7513   -0.7513 -0.7097 0.0000
C5 0.0000 1.4440 1.9096   1.9096 1.4440 0.0000
C6 0.0000 0.6942 3.1119   3.1119 0.6942 0.0000
C7 0.0000 -0.6942 3.1119   3.1119 -0.6942 0.0000
C8 0.0000 -1.4440 1.9096   1.9096 -1.4440 0.0000
C9 0.0000 1.4440 -1.9096   -1.9096 1.4440 0.0000
C10 0.0000 0.6942 -3.1119   -3.1119 0.6942 0.0000
C11 0.0000 -0.6942 -3.1119   -3.1119 -0.6942 0.0000
C12 0.0000 -1.4440 -1.9096   -1.9096 -1.4440 0.0000
H13 0.0000 2.5296 1.9296   1.9296 2.5296 0.0000
H14 0.0000 1.2210 4.0622   4.0622 1.2210 0.0000
H15 0.0000 -1.2210 4.0622   4.0622 -1.2210 0.0000
H16 0.0000 -2.5296 1.9296   1.9296 -2.5296 0.0000
H17 0.0000 2.5296 -1.9296   -1.9296 2.5296 0.0000
H18 0.0000 1.2210 -4.0622   -4.0622 1.2210 0.0000
H19 0.0000 -1.2210 -4.0622   -4.0622 -1.2210 0.0000
H20 0.0000 -2.5296 -1.9296   -1.9296 -2.5296 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 1.5027 1.4193 2.0670 1.3714 2.3606 2.7465 2.4453 2.7604 3.8633 4.1104 3.4233 2.1681 3.3501 3.8326 3.4469 3.2403 4.8406 5.1862 4.2048
C2 1.5027 2.0670 1.4193 2.7604 3.8633 4.1104 3.4233 1.3714 2.3606 2.7465 2.4453 3.2403 4.8406 5.1862 4.2048 2.1681 3.3501 3.8326 3.4469
C3 1.4193 2.0670 1.5027 2.4453 2.7465 2.3606 1.3714 3.4233 4.1104 3.8633 2.7604 3.4469 3.8326 3.3501 2.1681 4.2048 5.1862 4.8406 3.2403
C4 2.0670 1.4193 1.5027 3.4233 4.1104 3.8633 2.7604 2.4453 2.7465 2.3606 1.3714 4.2048 5.1862 4.8406 3.2403 3.4469 3.8326 3.3501 2.1681
C5 1.3714 2.7604 2.4453 3.4233 1.4170 2.4530 2.8879 3.8192 5.0772 5.4578 4.7881 1.0859 2.1641 3.4257 3.9737 3.9897 5.9759 6.5394 5.5253
C6 2.3606 3.8633 2.7465 4.1104 1.4170 1.3883 2.4530 5.0772 6.2238 6.3768 5.4578 2.1833 1.0865 2.1379 3.4338 5.3652 7.1934 7.4253 5.9841
C7 2.7465 4.1104 2.3606 3.8633 2.4530 1.3883 1.4170 5.4578 6.3768 6.2238 5.0772 3.4338 2.1379 1.0865 2.1833 5.9841 7.4253 7.1934 5.3652
C8 2.4453 3.4233 1.3714 2.7604 2.8879 2.4530 1.4170 4.7881 5.4578 5.0772 3.8192 3.9737 3.4257 2.1641 1.0859 5.5253 6.5394 5.9759 3.9897
C9 2.7604 1.3714 3.4233 2.4453 3.8192 5.0772 5.4578 4.7881 1.4170 2.4530 2.8879 3.9897 5.9759 6.5394 5.5253 1.0859 2.1641 3.4257 3.9737
C10 3.8633 2.3606 4.1104 2.7465 5.0772 6.2238 6.3768 5.4578 1.4170 1.3883 2.4530 5.3652 7.1934 7.4253 5.9841 2.1833 1.0865 2.1379 3.4338
C11 4.1104 2.7465 3.8633 2.3606 5.4578 6.3768 6.2238 5.0772 2.4530 1.3883 1.4170 5.9841 7.4253 7.1934 5.3652 3.4338 2.1379 1.0865 2.1833
C12 3.4233 2.4453 2.7604 1.3714 4.7881 5.4578 5.0772 3.8192 2.8879 2.4530 1.4170 5.5253 6.5394 5.9759 3.9897 3.9737 3.4257 2.1641 1.0859
H13 2.1681 3.2403 3.4469 4.2048 1.0859 2.1833 3.4338 3.9737 3.9897 5.3652 5.9841 5.5253 2.5021 4.3145 5.0593 3.8592 6.1330 7.0688 6.3631
H14 3.3501 4.8406 3.8326 5.1862 2.1641 1.0865 2.1379 3.4257 5.9759 7.1934 7.4253 6.5394 2.5021 2.4419 4.3145 6.1330 8.1243 8.4834 7.0688
H15 3.8326 5.1862 3.3501 4.8406 3.4257 2.1379 1.0865 2.1641 6.5394 7.4253 7.1934 5.9759 4.3145 2.4419 2.5021 7.0688 8.4834 8.1243 6.1330
H16 3.4469 4.2048 2.1681 3.2403 3.9737 3.4338 2.1833 1.0859 5.5253 5.9841 5.3652 3.9897 5.0593 4.3145 2.5021 6.3631 7.0688 6.1330 3.8592
H17 3.2403 2.1681 4.2048 3.4469 3.9897 5.3652 5.9841 5.5253 1.0859 2.1833 3.4338 3.9737 3.8592 6.1330 7.0688 6.3631 2.5021 4.3145 5.0593
H18 4.8406 3.3501 5.1862 3.8326 5.9759 7.1934 7.4253 6.5394 2.1641 1.0865 2.1379 3.4257 6.1330 8.1243 8.4834 7.0688 2.5021 2.4419 4.3145
H19 5.1862 3.8326 4.8406 3.3501 6.5394 7.4253 7.1934 5.9759 3.4257 2.1379 1.0865 2.1641 7.0688 8.4834 8.1243 6.1330 4.3145 2.4419 2.5021
H20 4.2048 3.4469 3.2403 2.1681 5.5253 5.9841 5.3652 3.9897 3.9737 3.4338 2.1833 1.0859 6.3631 7.0688 6.1330 3.8592 5.0593 4.3145 2.5021
Maximum atom distance is 8.4834Å 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 147.626
C1 C3 C4 90.000 C1 C3 C8 122.374
C1 C5 C6 115.678 C2 C1 C3 90.000
C2 C1 C5 147.626 C2 C4 C3 90.000
C2 C4 C12 122.374 C2 C9 C10 115.678
C3 C1 C5 122.374 C3 C4 C12 147.626
C3 C8 C7 115.678 C4 C2 C9 122.374
C4 C3 C8 147.626 C4 C12 C11 115.678
C5 C6 C7 121.948 C6 C7 C8 121.948
C9 C10 C11 121.948 C10 C11 C12 121.948
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 119.049 C6 C5 H13 120.893
C6 C7 H15 119.003 C7 C6 H14 119.003
C7 C8 H16 120.893 C8 C7 H15 119.049
C9 C10 H18 119.049 C10 C9 H17 120.893
C10 C11 H19 119.003 C11 C10 H18 119.003
C11 C12 H20 120.893 C12 C11 H19 119.049

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