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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/Def2TZVPP
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7047 |
0.7524 |
|
0.7524 |
0.7047 |
0.0000 |
| C2 |
0.0000 |
0.7047 |
-0.7524 |
|
-0.7524 |
0.7047 |
0.0000 |
| C3 |
0.0000 |
-0.7047 |
0.7524 |
|
0.7524 |
-0.7047 |
0.0000 |
| C4 |
0.0000 |
-0.7047 |
-0.7524 |
|
-0.7524 |
-0.7047 |
0.0000 |
| C5 |
0.0000 |
1.4306 |
1.8935 |
|
1.8935 |
1.4306 |
0.0000 |
| C6 |
0.0000 |
0.6843 |
3.0937 |
|
3.0937 |
0.6843 |
0.0000 |
| C7 |
0.0000 |
-0.6843 |
3.0937 |
|
3.0937 |
-0.6843 |
0.0000 |
| C8 |
0.0000 |
-1.4306 |
1.8935 |
|
1.8935 |
-1.4306 |
0.0000 |
| C9 |
0.0000 |
1.4306 |
-1.8935 |
|
-1.8935 |
1.4306 |
0.0000 |
| C10 |
0.0000 |
0.6843 |
-3.0937 |
|
-3.0937 |
0.6843 |
0.0000 |
| C11 |
0.0000 |
-0.6843 |
-3.0937 |
|
-3.0937 |
-0.6843 |
0.0000 |
| C12 |
0.0000 |
-1.4306 |
-1.8935 |
|
-1.8935 |
-1.4306 |
0.0000 |
| H13 |
0.0000 |
2.5028 |
1.9139 |
|
1.9139 |
2.5028 |
0.0000 |
| H14 |
0.0000 |
1.2060 |
4.0314 |
|
4.0314 |
1.2060 |
0.0000 |
| H15 |
0.0000 |
-1.2060 |
4.0314 |
|
4.0314 |
-1.2060 |
0.0000 |
| H16 |
0.0000 |
-2.5028 |
1.9139 |
|
1.9139 |
-2.5028 |
0.0000 |
| H17 |
0.0000 |
2.5028 |
-1.9139 |
|
-1.9139 |
2.5028 |
0.0000 |
| H18 |
0.0000 |
1.2060 |
-4.0314 |
|
-4.0314 |
1.2060 |
0.0000 |
| H19 |
0.0000 |
-1.2060 |
-4.0314 |
|
-4.0314 |
-1.2060 |
0.0000 |
| H20 |
0.0000 |
-2.5028 |
-1.9139 |
|
-1.9139 |
-2.5028 |
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 |
|
1.5048 |
1.4095 |
2.0618 |
1.3524 |
2.3414 |
2.7223 |
2.4211 |
2.7437 |
3.8462 |
4.0892 |
3.4001 |
2.1406 |
3.3171 |
3.7951 |
3.4114 |
3.2160 |
4.8100 |
5.1512 |
4.1711 |
| C2 |
1.5048 |
| 2.0618 |
1.4095 |
2.7437 |
3.8462 |
4.0892 |
3.4001 |
1.3524 |
2.3414 |
2.7223 |
2.4211 |
3.2160 |
4.8100 |
5.1512 |
4.1711 |
2.1406 |
3.3171 |
3.7951 |
3.4114 |
| C3 |
1.4095 |
2.0618 |
|
1.5048 |
2.4211 |
2.7223 |
2.3414 |
1.3524 |
3.4001 |
4.0892 |
3.8462 |
2.7437 |
3.4114 |
3.7951 |
3.3171 |
2.1406 |
4.1711 |
5.1512 |
4.8100 |
3.2160 |
| C4 |
2.0618 |
1.4095 |
1.5048 |
| 3.4001 |
4.0892 |
3.8462 |
2.7437 |
2.4211 |
2.7223 |
2.3414 |
1.3524 |
4.1711 |
5.1512 |
4.8100 |
3.2160 |
3.4114 |
3.7951 |
3.3171 |
2.1406 |
| C5 |
1.3524 |
2.7437 |
2.4211 |
3.4001 |
|
1.4133 |
2.4317 |
2.8612 |
3.7871 |
5.0428 |
5.4171 |
4.7464 |
1.0724 |
2.1496 |
3.3944 |
3.9335 |
3.9556 |
5.9292 |
6.4851 |
5.4744 |
| C6 |
2.3414 |
3.8462 |
2.7223 |
4.0892 |
1.4133 |
|
1.3685 |
2.4317 |
5.0428 |
6.1874 |
6.3369 |
5.4171 |
2.1677 |
1.0730 |
2.1100 |
3.3984 |
5.3276 |
7.1441 |
7.3715 |
5.9358 |
| C7 |
2.7223 |
4.0892 |
2.3414 |
3.8462 |
2.4317 |
1.3685 |
|
1.4133 |
5.4171 |
6.3369 |
6.1874 |
5.0428 |
3.3984 |
2.1100 |
1.0730 |
2.1677 |
5.9358 |
7.3715 |
7.1441 |
5.3276 |
| C8 |
2.4211 |
3.4001 |
1.3524 |
2.7437 |
2.8612 |
2.4317 |
1.4133 |
| 4.7464 |
5.4171 |
5.0428 |
3.7871 |
3.9335 |
3.3944 |
2.1496 |
1.0724 |
5.4744 |
6.4851 |
5.9292 |
3.9556 |
| C9 |
2.7437 |
1.3524 |
3.4001 |
2.4211 |
3.7871 |
5.0428 |
5.4171 |
4.7464 |
|
1.4133 |
2.4317 |
2.8612 |
3.9556 |
5.9292 |
6.4851 |
5.4744 |
1.0724 |
2.1496 |
3.3944 |
3.9335 |
| C10 |
3.8462 |
2.3414 |
4.0892 |
2.7223 |
5.0428 |
6.1874 |
6.3369 |
5.4171 |
1.4133 |
|
1.3685 |
2.4317 |
5.3276 |
7.1441 |
7.3715 |
5.9358 |
2.1677 |
1.0730 |
2.1100 |
3.3984 |
| C11 |
4.0892 |
2.7223 |
3.8462 |
2.3414 |
5.4171 |
6.3369 |
6.1874 |
5.0428 |
2.4317 |
1.3685 |
|
1.4133 |
5.9358 |
7.3715 |
7.1441 |
5.3276 |
3.3984 |
2.1100 |
1.0730 |
2.1677 |
| C12 |
3.4001 |
2.4211 |
2.7437 |
1.3524 |
4.7464 |
5.4171 |
5.0428 |
3.7871 |
2.8612 |
2.4317 |
1.4133 |
| 5.4744 |
6.4851 |
5.9292 |
3.9556 |
3.9335 |
3.3944 |
2.1496 |
1.0724 |
| H13 |
2.1406 |
3.2160 |
3.4114 |
4.1711 |
1.0724 |
2.1677 |
3.3984 |
3.9335 |
3.9556 |
5.3276 |
5.9358 |
5.4744 |
| 2.4830 |
4.2707 |
5.0056 |
3.8279 |
6.0851 |
7.0073 |
6.3015 |
| H14 |
3.3171 |
4.8100 |
3.7951 |
5.1512 |
2.1496 |
1.0730 |
2.1100 |
3.3944 |
5.9292 |
7.1441 |
7.3715 |
6.4851 |
2.4830 |
| 2.4120 |
4.2707 |
6.0851 |
8.0627 |
8.4158 |
7.0073 |
| H15 |
3.7951 |
5.1512 |
3.3171 |
4.8100 |
3.3944 |
2.1100 |
1.0730 |
2.1496 |
6.4851 |
7.3715 |
7.1441 |
5.9292 |
4.2707 |
2.4120 |
| 2.4830 |
7.0073 |
8.4158 |
8.0627 |
6.0851 |
| H16 |
3.4114 |
4.1711 |
2.1406 |
3.2160 |
3.9335 |
3.3984 |
2.1677 |
1.0724 |
5.4744 |
5.9358 |
5.3276 |
3.9556 |
5.0056 |
4.2707 |
2.4830 |
| 6.3015 |
7.0073 |
6.0851 |
3.8279 |
| H17 |
3.2160 |
2.1406 |
4.1711 |
3.4114 |
3.9556 |
5.3276 |
5.9358 |
5.4744 |
1.0724 |
2.1677 |
3.3984 |
3.9335 |
3.8279 |
6.0851 |
7.0073 |
6.3015 |
| 2.4830 |
4.2707 |
5.0056 |
| H18 |
4.8100 |
3.3171 |
5.1512 |
3.7951 |
5.9292 |
7.1441 |
7.3715 |
6.4851 |
2.1496 |
1.0730 |
2.1100 |
3.3944 |
6.0851 |
8.0627 |
8.4158 |
7.0073 |
2.4830 |
| 2.4120 |
4.2707 |
| H19 |
5.1512 |
3.7951 |
4.8100 |
3.3171 |
6.4851 |
7.3715 |
7.1441 |
5.9292 |
3.3944 |
2.1100 |
1.0730 |
2.1496 |
7.0073 |
8.4158 |
8.0627 |
6.0851 |
4.2707 |
2.4120 |
| 2.4830 |
| H20 |
4.1711 |
3.4114 |
3.2160 |
2.1406 |
5.4744 |
5.9358 |
5.3276 |
3.9556 |
3.9335 |
3.3984 |
2.1677 |
1.0724 |
6.3015 |
7.0073 |
6.0851 |
3.8279 |
5.0056 |
4.2707 |
2.4830 |
|
Maximum atom distance is 8.4158Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.000 |
|
C1 |
C2 |
C9 |
147.539 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.461 |
|
C1 |
C5 |
C6 |
115.663 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.539 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.461 |
|
C2 |
C9 |
C10 |
115.663 |
|
C3 |
C1 |
C5 |
122.461 |
|
C3 |
C4 |
C12 |
147.539 |
|
C3 |
C8 |
C7 |
115.663 |
|
C4 |
C2 |
C9 |
122.461 |
|
C4 |
C3 |
C8 |
147.539 |
|
C4 |
C12 |
C11 |
115.663 |
|
C5 |
C6 |
C7 |
121.876 |
|
C6 |
C7 |
C8 |
121.876 |
|
C9 |
C10 |
C11 |
121.876 |
|
C10 |
C11 |
C12 |
121.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.551 |
|
C2 |
C9 |
H17 |
123.551 |
|
C3 |
C8 |
H16 |
123.551 |
|
C4 |
C12 |
H20 |
123.551 |
|
C5 |
C6 |
H14 |
119.033 |
|
C6 |
C5 |
H13 |
120.786 |
|
C6 |
C7 |
H15 |
119.091 |
|
C7 |
C6 |
H14 |
119.091 |
|
C7 |
C8 |
H16 |
120.786 |
|
C8 |
C7 |
H15 |
119.033 |
|
C9 |
C10 |
H18 |
119.033 |
|
C10 |
C9 |
H17 |
120.786 |
|
C10 |
C11 |
H19 |
119.091 |
|
C11 |
C10 |
H18 |
119.091 |
|
C11 |
C12 |
H20 |
120.786 |
|
C12 |
C11 |
H19 |
119.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.