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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
mPW1PW91/cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7069 |
0.7503 |
|
0.7503 |
0.7069 |
-0.0000 |
| C2 |
0.0000 |
0.7069 |
-0.7503 |
|
-0.7503 |
0.7069 |
-0.0000 |
| C3 |
0.0000 |
-0.7069 |
0.7503 |
|
0.7503 |
-0.7069 |
0.0000 |
| C4 |
0.0000 |
-0.7069 |
-0.7503 |
|
-0.7503 |
-0.7069 |
0.0000 |
| C5 |
0.0000 |
1.4369 |
1.9031 |
|
1.9031 |
1.4369 |
-0.0000 |
| C6 |
0.0000 |
0.6903 |
3.0999 |
|
3.0999 |
0.6903 |
-0.0000 |
| C7 |
0.0000 |
-0.6903 |
3.0999 |
|
3.0999 |
-0.6903 |
0.0000 |
| C8 |
0.0000 |
-1.4369 |
1.9031 |
|
1.9031 |
-1.4369 |
0.0000 |
| C9 |
0.0000 |
1.4369 |
-1.9031 |
|
-1.9031 |
1.4369 |
-0.0000 |
| C10 |
0.0000 |
0.6903 |
-3.0999 |
|
-3.0999 |
0.6903 |
-0.0000 |
| C11 |
0.0000 |
-0.6903 |
-3.0999 |
|
-3.0999 |
-0.6903 |
0.0000 |
| C12 |
0.0000 |
-1.4369 |
-1.9031 |
|
-1.9031 |
-1.4369 |
0.0000 |
| H13 |
0.0000 |
2.5181 |
1.9236 |
|
1.9236 |
2.5181 |
-0.0000 |
| H14 |
0.0000 |
1.2142 |
4.0466 |
|
4.0466 |
1.2142 |
-0.0000 |
| H15 |
0.0000 |
-1.2142 |
4.0466 |
|
4.0466 |
-1.2142 |
0.0000 |
| H16 |
0.0000 |
-2.5181 |
1.9236 |
|
1.9236 |
-2.5181 |
0.0000 |
| H17 |
0.0000 |
2.5181 |
-1.9236 |
|
-1.9236 |
2.5181 |
-0.0000 |
| H18 |
0.0000 |
1.2142 |
-4.0466 |
|
-4.0466 |
1.2142 |
-0.0000 |
| H19 |
0.0000 |
-1.2142 |
-4.0466 |
|
-4.0466 |
-1.2142 |
0.0000 |
| H20 |
0.0000 |
-2.5181 |
-1.9236 |
|
-1.9236 |
-2.5181 |
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 |
|
1.5006 |
1.4138 |
2.0617 |
1.3645 |
2.3496 |
2.7336 |
2.4341 |
2.7520 |
3.8502 |
4.0958 |
3.4112 |
2.1580 |
3.3351 |
3.8152 |
3.4318 |
3.2296 |
4.8236 |
5.1672 |
4.1893 |
| C2 |
1.5006 |
| 2.0617 |
1.4138 |
2.7520 |
3.8502 |
4.0958 |
3.4112 |
1.3645 |
2.3496 |
2.7336 |
2.4341 |
3.2296 |
4.8236 |
5.1672 |
4.1893 |
2.1580 |
3.3351 |
3.8152 |
3.4318 |
| C3 |
1.4138 |
2.0617 |
|
1.5006 |
2.4341 |
2.7336 |
2.3496 |
1.3645 |
3.4112 |
4.0958 |
3.8502 |
2.7520 |
3.4318 |
3.8152 |
3.3351 |
2.1580 |
4.1893 |
5.1672 |
4.8236 |
3.2296 |
| C4 |
2.0617 |
1.4138 |
1.5006 |
| 3.4112 |
4.0958 |
3.8502 |
2.7520 |
2.4341 |
2.7336 |
2.3496 |
1.3645 |
4.1893 |
5.1672 |
4.8236 |
3.2296 |
3.4318 |
3.8152 |
3.3351 |
2.1580 |
| C5 |
1.3645 |
2.7520 |
2.4341 |
3.4112 |
|
1.4106 |
2.4407 |
2.8738 |
3.8063 |
5.0584 |
5.4364 |
4.7693 |
1.0814 |
2.1550 |
3.4092 |
3.9550 |
3.9766 |
5.9538 |
6.5136 |
5.5033 |
| C6 |
2.3496 |
3.8502 |
2.7336 |
4.0958 |
1.4106 |
|
1.3805 |
2.4407 |
5.0584 |
6.1998 |
6.3516 |
5.4364 |
2.1736 |
1.0820 |
2.1268 |
3.4172 |
5.3457 |
7.1656 |
7.3958 |
5.9606 |
| C7 |
2.7336 |
4.0958 |
2.3496 |
3.8502 |
2.4407 |
1.3805 |
|
1.4106 |
5.4364 |
6.3516 |
6.1998 |
5.0584 |
3.4172 |
2.1268 |
1.0820 |
2.1736 |
5.9606 |
7.3958 |
7.1656 |
5.3457 |
| C8 |
2.4341 |
3.4112 |
1.3645 |
2.7520 |
2.8738 |
2.4407 |
1.4106 |
| 4.7693 |
5.4364 |
5.0584 |
3.8063 |
3.9550 |
3.4092 |
2.1550 |
1.0814 |
5.5033 |
6.5136 |
5.9538 |
3.9766 |
| C9 |
2.7520 |
1.3645 |
3.4112 |
2.4341 |
3.8063 |
5.0584 |
5.4364 |
4.7693 |
|
1.4106 |
2.4407 |
2.8738 |
3.9766 |
5.9538 |
6.5136 |
5.5033 |
1.0814 |
2.1550 |
3.4092 |
3.9550 |
| C10 |
3.8502 |
2.3496 |
4.0958 |
2.7336 |
5.0584 |
6.1998 |
6.3516 |
5.4364 |
1.4106 |
|
1.3805 |
2.4407 |
5.3457 |
7.1656 |
7.3958 |
5.9606 |
2.1736 |
1.0820 |
2.1268 |
3.4172 |
| C11 |
4.0958 |
2.7336 |
3.8502 |
2.3496 |
5.4364 |
6.3516 |
6.1998 |
5.0584 |
2.4407 |
1.3805 |
|
1.4106 |
5.9606 |
7.3958 |
7.1656 |
5.3457 |
3.4172 |
2.1268 |
1.0820 |
2.1736 |
| C12 |
3.4112 |
2.4341 |
2.7520 |
1.3645 |
4.7693 |
5.4364 |
5.0584 |
3.8063 |
2.8738 |
2.4407 |
1.4106 |
| 5.5033 |
6.5136 |
5.9538 |
3.9766 |
3.9550 |
3.4092 |
2.1550 |
1.0814 |
| H13 |
2.1580 |
3.2296 |
3.4318 |
4.1893 |
1.0814 |
2.1736 |
3.4172 |
3.9550 |
3.9766 |
5.3457 |
5.9606 |
5.5033 |
| 2.4914 |
4.2938 |
5.0362 |
3.8472 |
6.1109 |
7.0408 |
6.3375 |
| H14 |
3.3351 |
4.8236 |
3.8152 |
5.1672 |
2.1550 |
1.0820 |
2.1268 |
3.4092 |
5.9538 |
7.1656 |
7.3958 |
6.5136 |
2.4914 |
| 2.4284 |
4.2938 |
6.1109 |
8.0931 |
8.4496 |
7.0408 |
| H15 |
3.8152 |
5.1672 |
3.3351 |
4.8236 |
3.4092 |
2.1268 |
1.0820 |
2.1550 |
6.5136 |
7.3958 |
7.1656 |
5.9538 |
4.2938 |
2.4284 |
| 2.4914 |
7.0408 |
8.4496 |
8.0931 |
6.1109 |
| H16 |
3.4318 |
4.1893 |
2.1580 |
3.2296 |
3.9550 |
3.4172 |
2.1736 |
1.0814 |
5.5033 |
5.9606 |
5.3457 |
3.9766 |
5.0362 |
4.2938 |
2.4914 |
| 6.3375 |
7.0408 |
6.1109 |
3.8472 |
| H17 |
3.2296 |
2.1580 |
4.1893 |
3.4318 |
3.9766 |
5.3457 |
5.9606 |
5.5033 |
1.0814 |
2.1736 |
3.4172 |
3.9550 |
3.8472 |
6.1109 |
7.0408 |
6.3375 |
| 2.4914 |
4.2938 |
5.0362 |
| H18 |
4.8236 |
3.3351 |
5.1672 |
3.8152 |
5.9538 |
7.1656 |
7.3958 |
6.5136 |
2.1550 |
1.0820 |
2.1268 |
3.4092 |
6.1109 |
8.0931 |
8.4496 |
7.0408 |
2.4914 |
| 2.4284 |
4.2938 |
| H19 |
5.1672 |
3.8152 |
4.8236 |
3.3351 |
6.5136 |
7.3958 |
7.1656 |
5.9538 |
3.4092 |
2.1268 |
1.0820 |
2.1550 |
7.0408 |
8.4496 |
8.0931 |
6.1109 |
4.2938 |
2.4284 |
| 2.4914 |
| H20 |
4.1893 |
3.4318 |
3.2296 |
2.1580 |
5.5033 |
5.9606 |
5.3457 |
3.9766 |
3.9550 |
3.4172 |
2.1736 |
1.0814 |
6.3375 |
7.0408 |
6.1109 |
3.8472 |
5.0362 |
4.2938 |
2.4914 |
|
Maximum atom distance is 8.4496Å
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 |
147.657 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.343 |
|
C1 |
C5 |
C6 |
115.698 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.657 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.343 |
|
C2 |
C9 |
C10 |
115.698 |
|
C3 |
C1 |
C5 |
122.343 |
|
C3 |
C4 |
C12 |
147.657 |
|
C3 |
C8 |
C7 |
115.698 |
|
C4 |
C2 |
C9 |
122.343 |
|
C4 |
C3 |
C8 |
147.657 |
|
C4 |
C12 |
C11 |
115.698 |
|
C5 |
C6 |
C7 |
121.959 |
|
C6 |
C7 |
C8 |
121.959 |
|
C9 |
C10 |
C11 |
121.959 |
|
C10 |
C11 |
C12 |
121.959 |
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 |
119.078 |
|
C6 |
C5 |
H13 |
120.873 |
|
C6 |
C7 |
H15 |
118.962 |
|
C7 |
C6 |
H14 |
118.962 |
|
C7 |
C8 |
H16 |
120.873 |
|
C8 |
C7 |
H15 |
119.078 |
|
C9 |
C10 |
H18 |
119.078 |
|
C10 |
C9 |
H17 |
120.873 |
|
C10 |
C11 |
H19 |
118.962 |
|
C11 |
C10 |
H18 |
118.962 |
|
C11 |
C12 |
H20 |
120.873 |
|
C12 |
C11 |
H19 |
119.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.