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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
wB97X-D/6-311G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7090 |
0.7539 |
|
0.7539 |
0.7090 |
0.0000 |
| C2 |
0.0000 |
0.7090 |
-0.7539 |
|
-0.7539 |
0.7090 |
0.0000 |
| C3 |
0.0000 |
-0.7090 |
0.7539 |
|
0.7539 |
-0.7090 |
0.0000 |
| C4 |
0.0000 |
-0.7090 |
-0.7539 |
|
-0.7539 |
-0.7090 |
0.0000 |
| C5 |
0.0000 |
1.4403 |
1.9062 |
|
1.9062 |
1.4403 |
0.0000 |
| C6 |
0.0000 |
0.6907 |
3.1094 |
|
3.1094 |
0.6907 |
0.0000 |
| C7 |
0.0000 |
-0.6907 |
3.1094 |
|
3.1094 |
-0.6907 |
0.0000 |
| C8 |
0.0000 |
-1.4403 |
1.9062 |
|
1.9062 |
-1.4403 |
0.0000 |
| C9 |
0.0000 |
1.4403 |
-1.9062 |
|
-1.9062 |
1.4403 |
0.0000 |
| C10 |
0.0000 |
0.6907 |
-3.1094 |
|
-3.1094 |
0.6907 |
0.0000 |
| C11 |
0.0000 |
-0.6907 |
-3.1094 |
|
-3.1094 |
-0.6907 |
0.0000 |
| C12 |
0.0000 |
-1.4403 |
-1.9062 |
|
-1.9062 |
-1.4403 |
0.0000 |
| H13 |
0.0000 |
2.5237 |
1.9272 |
|
1.9272 |
2.5237 |
0.0000 |
| H14 |
0.0000 |
1.2187 |
4.0566 |
|
4.0566 |
1.2187 |
0.0000 |
| H15 |
0.0000 |
-1.2187 |
4.0566 |
|
4.0566 |
-1.2187 |
0.0000 |
| H16 |
0.0000 |
-2.5237 |
1.9272 |
|
1.9272 |
-2.5237 |
0.0000 |
| H17 |
0.0000 |
2.5237 |
-1.9272 |
|
-1.9272 |
2.5237 |
0.0000 |
| H18 |
0.0000 |
1.2187 |
-4.0566 |
|
-4.0566 |
1.2187 |
0.0000 |
| H19 |
0.0000 |
-1.2187 |
-4.0566 |
|
-4.0566 |
-1.2187 |
0.0000 |
| H20 |
0.0000 |
-2.5237 |
-1.9272 |
|
-1.9272 |
-2.5237 |
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 |
|
1.5078 |
1.4179 |
2.0698 |
1.3648 |
2.3555 |
2.7399 |
2.4387 |
2.7588 |
3.8633 |
4.1090 |
3.4198 |
2.1611 |
3.3418 |
3.8241 |
3.4391 |
3.2376 |
4.8374 |
5.1823 |
4.1999 |
| C2 |
1.5078 |
| 2.0698 |
1.4179 |
2.7588 |
3.8633 |
4.1090 |
3.4198 |
1.3648 |
2.3555 |
2.7399 |
2.4387 |
3.2376 |
4.8374 |
5.1823 |
4.1999 |
2.1611 |
3.3418 |
3.8241 |
3.4391 |
| C3 |
1.4179 |
2.0698 |
|
1.5078 |
2.4387 |
2.7399 |
2.3555 |
1.3648 |
3.4198 |
4.1090 |
3.8633 |
2.7588 |
3.4391 |
3.8241 |
3.3418 |
2.1611 |
4.1999 |
5.1823 |
4.8374 |
3.2376 |
| C4 |
2.0698 |
1.4179 |
1.5078 |
| 3.4198 |
4.1090 |
3.8633 |
2.7588 |
2.4387 |
2.7399 |
2.3555 |
1.3648 |
4.1999 |
5.1823 |
4.8374 |
3.2376 |
3.4391 |
3.8241 |
3.3418 |
2.1611 |
| C5 |
1.3648 |
2.7588 |
2.4387 |
3.4198 |
|
1.4176 |
2.4472 |
2.8806 |
3.8124 |
5.0712 |
5.4495 |
4.7783 |
1.0837 |
2.1618 |
3.4197 |
3.9641 |
3.9836 |
5.9668 |
6.5288 |
5.5144 |
| C6 |
2.3555 |
3.8633 |
2.7399 |
4.1090 |
1.4176 |
|
1.3814 |
2.4472 |
5.0712 |
6.2187 |
6.3703 |
5.4495 |
2.1812 |
1.0844 |
2.1315 |
3.4249 |
5.3598 |
7.1853 |
7.4159 |
5.9749 |
| C7 |
2.7399 |
4.1090 |
2.3555 |
3.8633 |
2.4472 |
1.3814 |
|
1.4176 |
5.4495 |
6.3703 |
6.2187 |
5.0712 |
3.4249 |
2.1315 |
1.0844 |
2.1812 |
5.9749 |
7.4159 |
7.1853 |
5.3598 |
| C8 |
2.4387 |
3.4198 |
1.3648 |
2.7588 |
2.8806 |
2.4472 |
1.4176 |
| 4.7783 |
5.4495 |
5.0712 |
3.8124 |
3.9641 |
3.4197 |
2.1618 |
1.0837 |
5.5144 |
6.5288 |
5.9668 |
3.9836 |
| C9 |
2.7588 |
1.3648 |
3.4198 |
2.4387 |
3.8124 |
5.0712 |
5.4495 |
4.7783 |
|
1.4176 |
2.4472 |
2.8806 |
3.9836 |
5.9668 |
6.5288 |
5.5144 |
1.0837 |
2.1618 |
3.4197 |
3.9641 |
| C10 |
3.8633 |
2.3555 |
4.1090 |
2.7399 |
5.0712 |
6.2187 |
6.3703 |
5.4495 |
1.4176 |
|
1.3814 |
2.4472 |
5.3598 |
7.1853 |
7.4159 |
5.9749 |
2.1812 |
1.0844 |
2.1315 |
3.4249 |
| C11 |
4.1090 |
2.7399 |
3.8633 |
2.3555 |
5.4495 |
6.3703 |
6.2187 |
5.0712 |
2.4472 |
1.3814 |
|
1.4176 |
5.9749 |
7.4159 |
7.1853 |
5.3598 |
3.4249 |
2.1315 |
1.0844 |
2.1812 |
| C12 |
3.4198 |
2.4387 |
2.7588 |
1.3648 |
4.7783 |
5.4495 |
5.0712 |
3.8124 |
2.8806 |
2.4472 |
1.4176 |
| 5.5144 |
6.5288 |
5.9668 |
3.9836 |
3.9641 |
3.4197 |
2.1618 |
1.0837 |
| H13 |
2.1611 |
3.2376 |
3.4391 |
4.1999 |
1.0837 |
2.1812 |
3.4249 |
3.9641 |
3.9836 |
5.3598 |
5.9749 |
5.5144 |
| 2.4974 |
4.3058 |
5.0475 |
3.8545 |
6.1244 |
7.0578 |
6.3509 |
| H14 |
3.3418 |
4.8374 |
3.8241 |
5.1823 |
2.1618 |
1.0844 |
2.1315 |
3.4197 |
5.9668 |
7.1853 |
7.4159 |
6.5288 |
2.4974 |
| 2.4375 |
4.3058 |
6.1244 |
8.1131 |
8.4714 |
7.0578 |
| H15 |
3.8241 |
5.1823 |
3.3418 |
4.8374 |
3.4197 |
2.1315 |
1.0844 |
2.1618 |
6.5288 |
7.4159 |
7.1853 |
5.9668 |
4.3058 |
2.4375 |
| 2.4974 |
7.0578 |
8.4714 |
8.1131 |
6.1244 |
| H16 |
3.4391 |
4.1999 |
2.1611 |
3.2376 |
3.9641 |
3.4249 |
2.1812 |
1.0837 |
5.5144 |
5.9749 |
5.3598 |
3.9836 |
5.0475 |
4.3058 |
2.4974 |
| 6.3509 |
7.0578 |
6.1244 |
3.8545 |
| H17 |
3.2376 |
2.1611 |
4.1999 |
3.4391 |
3.9836 |
5.3598 |
5.9749 |
5.5144 |
1.0837 |
2.1812 |
3.4249 |
3.9641 |
3.8545 |
6.1244 |
7.0578 |
6.3509 |
| 2.4974 |
4.3058 |
5.0475 |
| H18 |
4.8374 |
3.3418 |
5.1823 |
3.8241 |
5.9668 |
7.1853 |
7.4159 |
6.5288 |
2.1618 |
1.0844 |
2.1315 |
3.4197 |
6.1244 |
8.1131 |
8.4714 |
7.0578 |
2.4974 |
| 2.4375 |
4.3058 |
| H19 |
5.1823 |
3.8241 |
4.8374 |
3.3418 |
6.5288 |
7.4159 |
7.1853 |
5.9668 |
3.4197 |
2.1315 |
1.0844 |
2.1618 |
7.0578 |
8.4714 |
8.1131 |
6.1244 |
4.3058 |
2.4375 |
| 2.4974 |
| H20 |
4.1999 |
3.4391 |
3.2376 |
2.1611 |
5.5144 |
5.9749 |
5.3598 |
3.9836 |
3.9641 |
3.4249 |
2.1812 |
1.0837 |
6.3509 |
7.0578 |
6.1244 |
3.8545 |
5.0475 |
4.3058 |
2.4974 |
|
Maximum atom distance is 8.4714Å
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 |
147.598 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.402 |
|
C1 |
C5 |
C6 |
115.674 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.598 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.402 |
|
C2 |
C9 |
C10 |
115.674 |
|
C3 |
C1 |
C5 |
122.402 |
|
C3 |
C4 |
C12 |
147.598 |
|
C3 |
C8 |
C7 |
115.674 |
|
C4 |
C2 |
C9 |
122.402 |
|
C4 |
C3 |
C8 |
147.598 |
|
C4 |
C12 |
C11 |
115.674 |
|
C5 |
C6 |
C7 |
121.924 |
|
C6 |
C7 |
C8 |
121.924 |
|
C9 |
C10 |
C11 |
121.924 |
|
C10 |
C11 |
C12 |
121.924 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.516 |
|
C2 |
C9 |
H17 |
123.516 |
|
C3 |
C8 |
H16 |
123.516 |
|
C4 |
C12 |
H20 |
123.516 |
|
C5 |
C6 |
H14 |
118.936 |
|
C6 |
C5 |
H13 |
120.810 |
|
C6 |
C7 |
H15 |
119.140 |
|
C7 |
C6 |
H14 |
119.140 |
|
C7 |
C8 |
H16 |
120.810 |
|
C8 |
C7 |
H15 |
118.936 |
|
C9 |
C10 |
H18 |
118.936 |
|
C10 |
C9 |
H17 |
120.810 |
|
C10 |
C11 |
H19 |
119.140 |
|
C11 |
C10 |
H18 |
119.140 |
|
C11 |
C12 |
H20 |
120.810 |
|
C12 |
C11 |
H19 |
118.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.