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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
PBEPBE/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 |
0.7157 |
0.7546 |
|
0.7546 |
0.7157 |
0.0000 |
| C2 |
0.0000 |
0.7157 |
-0.7546 |
|
-0.7546 |
0.7157 |
0.0000 |
| C3 |
0.0000 |
-0.7157 |
0.7546 |
|
0.7546 |
-0.7157 |
-0.0000 |
| C4 |
0.0000 |
-0.7157 |
-0.7546 |
|
-0.7546 |
-0.7157 |
-0.0000 |
| C5 |
0.0000 |
1.4547 |
1.9231 |
|
1.9231 |
1.4547 |
0.0000 |
| C6 |
0.0000 |
0.6999 |
3.1335 |
|
3.1335 |
0.6999 |
0.0000 |
| C7 |
0.0000 |
-0.6999 |
3.1335 |
|
3.1335 |
-0.6999 |
-0.0000 |
| C8 |
0.0000 |
-1.4547 |
1.9231 |
|
1.9231 |
-1.4547 |
-0.0000 |
| C9 |
0.0000 |
1.4547 |
-1.9231 |
|
-1.9231 |
1.4547 |
0.0000 |
| C10 |
0.0000 |
0.6999 |
-3.1335 |
|
-3.1335 |
0.6999 |
0.0000 |
| C11 |
0.0000 |
-0.6999 |
-3.1335 |
|
-3.1335 |
-0.6999 |
-0.0000 |
| C12 |
0.0000 |
-1.4547 |
-1.9231 |
|
-1.9231 |
-1.4547 |
-0.0000 |
| H13 |
0.0000 |
2.5484 |
1.9439 |
|
1.9439 |
2.5484 |
0.0000 |
| H14 |
0.0000 |
1.2311 |
4.0905 |
|
4.0905 |
1.2311 |
0.0000 |
| H15 |
0.0000 |
-1.2311 |
4.0905 |
|
4.0905 |
-1.2311 |
-0.0000 |
| H16 |
0.0000 |
-2.5484 |
1.9439 |
|
1.9439 |
-2.5484 |
-0.0000 |
| H17 |
0.0000 |
2.5484 |
-1.9439 |
|
-1.9439 |
2.5484 |
0.0000 |
| H18 |
0.0000 |
1.2311 |
-4.0905 |
|
-4.0905 |
1.2311 |
0.0000 |
| H19 |
0.0000 |
-1.2311 |
-4.0905 |
|
-4.0905 |
-1.2311 |
-0.0000 |
| H20 |
0.0000 |
-2.5484 |
-1.9439 |
|
-1.9439 |
-2.5484 |
-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 |
|
1.5093 |
1.4314 |
2.0801 |
1.3825 |
2.3790 |
2.7683 |
2.4649 |
2.7779 |
3.8882 |
4.1379 |
3.4469 |
2.1848 |
3.3754 |
3.8624 |
3.4740 |
3.2620 |
4.8725 |
5.2216 |
4.2352 |
| C2 |
1.5093 |
| 2.0801 |
1.4314 |
2.7779 |
3.8882 |
4.1379 |
3.4469 |
1.3825 |
2.3790 |
2.7683 |
2.4649 |
3.2620 |
4.8725 |
5.2216 |
4.2352 |
2.1848 |
3.3754 |
3.8624 |
3.4740 |
| C3 |
1.4314 |
2.0801 |
|
1.5093 |
2.4649 |
2.7683 |
2.3790 |
1.3825 |
3.4469 |
4.1379 |
3.8882 |
2.7779 |
3.4740 |
3.8624 |
3.3754 |
2.1848 |
4.2352 |
5.2216 |
4.8725 |
3.2620 |
| C4 |
2.0801 |
1.4314 |
1.5093 |
| 3.4469 |
4.1379 |
3.8882 |
2.7779 |
2.4649 |
2.7683 |
2.3790 |
1.3825 |
4.2352 |
5.2216 |
4.8725 |
3.2620 |
3.4740 |
3.8624 |
3.3754 |
2.1848 |
| C5 |
1.3825 |
2.7779 |
2.4649 |
3.4469 |
|
1.4264 |
2.4713 |
2.9093 |
3.8463 |
5.1127 |
5.4966 |
4.8226 |
1.0940 |
2.1789 |
3.4512 |
4.0031 |
4.0187 |
6.0178 |
6.5861 |
5.5658 |
| C6 |
2.3790 |
3.8882 |
2.7683 |
4.1379 |
1.4264 |
|
1.3999 |
2.4713 |
5.1127 |
6.2671 |
6.4215 |
5.4966 |
2.1982 |
1.0945 |
2.1551 |
3.4594 |
5.4034 |
7.2436 |
7.4777 |
6.0276 |
| C7 |
2.7683 |
4.1379 |
2.3790 |
3.8882 |
2.4713 |
1.3999 |
|
1.4264 |
5.4966 |
6.4215 |
6.2671 |
5.1127 |
3.4594 |
2.1551 |
1.0945 |
2.1982 |
6.0276 |
7.4777 |
7.2436 |
5.4034 |
| C8 |
2.4649 |
3.4469 |
1.3825 |
2.7779 |
2.9093 |
2.4713 |
1.4264 |
| 4.8226 |
5.4966 |
5.1127 |
3.8463 |
4.0031 |
3.4512 |
2.1789 |
1.0940 |
5.5658 |
6.5861 |
6.0178 |
4.0187 |
| C9 |
2.7779 |
1.3825 |
3.4469 |
2.4649 |
3.8463 |
5.1127 |
5.4966 |
4.8226 |
|
1.4264 |
2.4713 |
2.9093 |
4.0187 |
6.0178 |
6.5861 |
5.5658 |
1.0940 |
2.1789 |
3.4512 |
4.0031 |
| C10 |
3.8882 |
2.3790 |
4.1379 |
2.7683 |
5.1127 |
6.2671 |
6.4215 |
5.4966 |
1.4264 |
|
1.3999 |
2.4713 |
5.4034 |
7.2436 |
7.4777 |
6.0276 |
2.1982 |
1.0945 |
2.1551 |
3.4594 |
| C11 |
4.1379 |
2.7683 |
3.8882 |
2.3790 |
5.4966 |
6.4215 |
6.2671 |
5.1127 |
2.4713 |
1.3999 |
|
1.4264 |
6.0276 |
7.4777 |
7.2436 |
5.4034 |
3.4594 |
2.1551 |
1.0945 |
2.1982 |
| C12 |
3.4469 |
2.4649 |
2.7779 |
1.3825 |
4.8226 |
5.4966 |
5.1127 |
3.8463 |
2.9093 |
2.4713 |
1.4264 |
| 5.5658 |
6.5861 |
6.0178 |
4.0187 |
4.0031 |
3.4512 |
2.1789 |
1.0940 |
| H13 |
2.1848 |
3.2620 |
3.4740 |
4.2352 |
1.0940 |
2.1982 |
3.4594 |
4.0031 |
4.0187 |
5.4034 |
6.0276 |
5.5658 |
| 2.5186 |
4.3466 |
5.0969 |
3.8878 |
6.1765 |
7.1203 |
6.4104 |
| H14 |
3.3754 |
4.8725 |
3.8624 |
5.2216 |
2.1789 |
1.0945 |
2.1551 |
3.4512 |
6.0178 |
7.2436 |
7.4777 |
6.5861 |
2.5186 |
| 2.4621 |
4.3466 |
6.1765 |
8.1810 |
8.5435 |
7.1203 |
| H15 |
3.8624 |
5.2216 |
3.3754 |
4.8725 |
3.4512 |
2.1551 |
1.0945 |
2.1789 |
6.5861 |
7.4777 |
7.2436 |
6.0178 |
4.3466 |
2.4621 |
| 2.5186 |
7.1203 |
8.5435 |
8.1810 |
6.1765 |
| H16 |
3.4740 |
4.2352 |
2.1848 |
3.2620 |
4.0031 |
3.4594 |
2.1982 |
1.0940 |
5.5658 |
6.0276 |
5.4034 |
4.0187 |
5.0969 |
4.3466 |
2.5186 |
| 6.4104 |
7.1203 |
6.1765 |
3.8878 |
| H17 |
3.2620 |
2.1848 |
4.2352 |
3.4740 |
4.0187 |
5.4034 |
6.0276 |
5.5658 |
1.0940 |
2.1982 |
3.4594 |
4.0031 |
3.8878 |
6.1765 |
7.1203 |
6.4104 |
| 2.5186 |
4.3466 |
5.0969 |
| H18 |
4.8725 |
3.3754 |
5.2216 |
3.8624 |
6.0178 |
7.2436 |
7.4777 |
6.5861 |
2.1789 |
1.0945 |
2.1551 |
3.4512 |
6.1765 |
8.1810 |
8.5435 |
7.1203 |
2.5186 |
| 2.4621 |
4.3466 |
| H19 |
5.2216 |
3.8624 |
4.8725 |
3.3754 |
6.5861 |
7.4777 |
7.2436 |
6.0178 |
3.4512 |
2.1551 |
1.0945 |
2.1789 |
7.1203 |
8.5435 |
8.1810 |
6.1765 |
4.3466 |
2.4621 |
| 2.5186 |
| H20 |
4.2352 |
3.4740 |
3.2620 |
2.1848 |
5.5658 |
6.0276 |
5.4034 |
4.0187 |
4.0031 |
3.4594 |
2.1982 |
1.0940 |
6.4104 |
7.1203 |
6.1765 |
3.8878 |
5.0969 |
4.3466 |
2.5186 |
|
Maximum atom distance is 8.5435Å
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 |
147.691 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.309 |
|
C1 |
C5 |
C6 |
115.747 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.691 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.309 |
|
C2 |
C9 |
C10 |
115.747 |
|
C3 |
C1 |
C5 |
122.309 |
|
C3 |
C4 |
C12 |
147.691 |
|
C3 |
C8 |
C7 |
115.747 |
|
C4 |
C2 |
C9 |
122.309 |
|
C4 |
C3 |
C8 |
147.691 |
|
C4 |
C12 |
C11 |
115.747 |
|
C5 |
C6 |
C7 |
121.944 |
|
C6 |
C7 |
C8 |
121.944 |
|
C9 |
C10 |
C11 |
121.944 |
|
C10 |
C11 |
C12 |
121.944 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.395 |
|
C2 |
C9 |
H17 |
123.395 |
|
C3 |
C8 |
H16 |
123.395 |
|
C4 |
C12 |
H20 |
123.395 |
|
C5 |
C6 |
H14 |
119.025 |
|
C6 |
C5 |
H13 |
120.858 |
|
C6 |
C7 |
H15 |
119.031 |
|
C7 |
C6 |
H14 |
119.031 |
|
C7 |
C8 |
H16 |
120.858 |
|
C8 |
C7 |
H15 |
119.025 |
|
C9 |
C10 |
H18 |
119.025 |
|
C10 |
C9 |
H17 |
120.858 |
|
C10 |
C11 |
H19 |
119.031 |
|
C11 |
C10 |
H18 |
119.031 |
|
C11 |
C12 |
H20 |
120.858 |
|
C12 |
C11 |
H19 |
119.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.