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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
CID/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7059 |
0.7513 |
|
0.7513 |
0.7059 |
0.0000 |
| C2 |
0.0000 |
0.7059 |
-0.7513 |
|
-0.7513 |
0.7059 |
0.0000 |
| C3 |
0.0000 |
-0.7059 |
0.7513 |
|
0.7513 |
-0.7059 |
0.0000 |
| C4 |
0.0000 |
-0.7059 |
-0.7513 |
|
-0.7513 |
-0.7059 |
0.0000 |
| C5 |
0.0000 |
1.4346 |
1.8980 |
|
1.8980 |
1.4346 |
0.0000 |
| C6 |
0.0000 |
0.6876 |
3.0969 |
|
3.0969 |
0.6876 |
0.0000 |
| C7 |
0.0000 |
-0.6876 |
3.0969 |
|
3.0969 |
-0.6876 |
0.0000 |
| C8 |
0.0000 |
-1.4346 |
1.8980 |
|
1.8980 |
-1.4346 |
0.0000 |
| C9 |
0.0000 |
1.4346 |
-1.8980 |
|
-1.8980 |
1.4346 |
0.0000 |
| C10 |
0.0000 |
0.6876 |
-3.0969 |
|
-3.0969 |
0.6876 |
0.0000 |
| C11 |
0.0000 |
-0.6876 |
-3.0969 |
|
-3.0969 |
-0.6876 |
0.0000 |
| C12 |
0.0000 |
-1.4346 |
-1.8980 |
|
-1.8980 |
-1.4346 |
0.0000 |
| H13 |
0.0000 |
2.5120 |
1.9187 |
|
1.9187 |
2.5120 |
0.0000 |
| H14 |
0.0000 |
1.2116 |
4.0391 |
|
4.0391 |
1.2116 |
0.0000 |
| H15 |
0.0000 |
-1.2116 |
4.0391 |
|
4.0391 |
-1.2116 |
0.0000 |
| H16 |
0.0000 |
-2.5120 |
1.9187 |
|
1.9187 |
-2.5120 |
0.0000 |
| H17 |
0.0000 |
2.5120 |
-1.9187 |
|
-1.9187 |
2.5120 |
0.0000 |
| H18 |
0.0000 |
1.2116 |
-4.0391 |
|
-4.0391 |
1.2116 |
0.0000 |
| H19 |
0.0000 |
-1.2116 |
-4.0391 |
|
-4.0391 |
-1.2116 |
0.0000 |
| H20 |
0.0000 |
-2.5120 |
-1.9187 |
|
-1.9187 |
-2.5120 |
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 |
|
1.5026 |
1.4117 |
2.0617 |
1.3587 |
2.3456 |
2.7283 |
2.4283 |
2.7477 |
3.8482 |
4.0927 |
3.4059 |
2.1506 |
3.3265 |
3.8061 |
3.4231 |
3.2235 |
4.8170 |
5.1599 |
4.1813 |
| C2 |
1.5026 |
| 2.0617 |
1.4117 |
2.7477 |
3.8482 |
4.0927 |
3.4059 |
1.3587 |
2.3456 |
2.7283 |
2.4283 |
3.2235 |
4.8170 |
5.1599 |
4.1813 |
2.1506 |
3.3265 |
3.8061 |
3.4231 |
| C3 |
1.4117 |
2.0617 |
|
1.5026 |
2.4283 |
2.7283 |
2.3456 |
1.3587 |
3.4059 |
4.0927 |
3.8482 |
2.7477 |
3.4231 |
3.8061 |
3.3265 |
2.1506 |
4.1813 |
5.1599 |
4.8170 |
3.2235 |
| C4 |
2.0617 |
1.4117 |
1.5026 |
| 3.4059 |
4.0927 |
3.8482 |
2.7477 |
2.4283 |
2.7283 |
2.3456 |
1.3587 |
4.1813 |
5.1599 |
4.8170 |
3.2235 |
3.4231 |
3.8061 |
3.3265 |
2.1506 |
| C5 |
1.3587 |
2.7477 |
2.4283 |
3.4059 |
|
1.4126 |
2.4375 |
2.8692 |
3.7959 |
5.0504 |
5.4270 |
4.7583 |
1.0776 |
2.1527 |
3.4039 |
3.9467 |
3.9658 |
5.9413 |
6.5001 |
5.4902 |
| C6 |
2.3456 |
3.8482 |
2.7283 |
4.0927 |
1.4126 |
|
1.3753 |
2.4375 |
5.0504 |
6.1937 |
6.3446 |
5.4270 |
2.1718 |
1.0781 |
2.1201 |
3.4097 |
5.3370 |
7.1552 |
7.3844 |
5.9492 |
| C7 |
2.7283 |
4.0927 |
2.3456 |
3.8482 |
2.4375 |
1.3753 |
|
1.4126 |
5.4270 |
6.3446 |
6.1937 |
5.0504 |
3.4097 |
2.1201 |
1.0781 |
2.1718 |
5.9492 |
7.3844 |
7.1552 |
5.3370 |
| C8 |
2.4283 |
3.4059 |
1.3587 |
2.7477 |
2.8692 |
2.4375 |
1.4126 |
| 4.7583 |
5.4270 |
5.0504 |
3.7959 |
3.9467 |
3.4039 |
2.1527 |
1.0776 |
5.4902 |
6.5001 |
5.9413 |
3.9658 |
| C9 |
2.7477 |
1.3587 |
3.4059 |
2.4283 |
3.7959 |
5.0504 |
5.4270 |
4.7583 |
|
1.4126 |
2.4375 |
2.8692 |
3.9658 |
5.9413 |
6.5001 |
5.4902 |
1.0776 |
2.1527 |
3.4039 |
3.9467 |
| C10 |
3.8482 |
2.3456 |
4.0927 |
2.7283 |
5.0504 |
6.1937 |
6.3446 |
5.4270 |
1.4126 |
|
1.3753 |
2.4375 |
5.3370 |
7.1552 |
7.3844 |
5.9492 |
2.1718 |
1.0781 |
2.1201 |
3.4097 |
| C11 |
4.0927 |
2.7283 |
3.8482 |
2.3456 |
5.4270 |
6.3446 |
6.1937 |
5.0504 |
2.4375 |
1.3753 |
|
1.4126 |
5.9492 |
7.3844 |
7.1552 |
5.3370 |
3.4097 |
2.1201 |
1.0781 |
2.1718 |
| C12 |
3.4059 |
2.4283 |
2.7477 |
1.3587 |
4.7583 |
5.4270 |
5.0504 |
3.7959 |
2.8692 |
2.4375 |
1.4126 |
| 5.4902 |
6.5001 |
5.9413 |
3.9658 |
3.9467 |
3.4039 |
2.1527 |
1.0776 |
| H13 |
2.1506 |
3.2235 |
3.4231 |
4.1813 |
1.0776 |
2.1718 |
3.4097 |
3.9467 |
3.9658 |
5.3370 |
5.9492 |
5.4902 |
| 2.4874 |
4.2850 |
5.0241 |
3.8373 |
6.0980 |
7.0257 |
6.3219 |
| H14 |
3.3265 |
4.8170 |
3.8061 |
5.1599 |
2.1527 |
1.0781 |
2.1201 |
3.4039 |
5.9413 |
7.1552 |
7.3844 |
6.5001 |
2.4874 |
| 2.4232 |
4.2850 |
6.0980 |
8.0782 |
8.4338 |
7.0257 |
| H15 |
3.8061 |
5.1599 |
3.3265 |
4.8170 |
3.4039 |
2.1201 |
1.0781 |
2.1527 |
6.5001 |
7.3844 |
7.1552 |
5.9413 |
4.2850 |
2.4232 |
| 2.4874 |
7.0257 |
8.4338 |
8.0782 |
6.0980 |
| H16 |
3.4231 |
4.1813 |
2.1506 |
3.2235 |
3.9467 |
3.4097 |
2.1718 |
1.0776 |
5.4902 |
5.9492 |
5.3370 |
3.9658 |
5.0241 |
4.2850 |
2.4874 |
| 6.3219 |
7.0257 |
6.0980 |
3.8373 |
| H17 |
3.2235 |
2.1506 |
4.1813 |
3.4231 |
3.9658 |
5.3370 |
5.9492 |
5.4902 |
1.0776 |
2.1718 |
3.4097 |
3.9467 |
3.8373 |
6.0980 |
7.0257 |
6.3219 |
| 2.4874 |
4.2850 |
5.0241 |
| H18 |
4.8170 |
3.3265 |
5.1599 |
3.8061 |
5.9413 |
7.1552 |
7.3844 |
6.5001 |
2.1527 |
1.0781 |
2.1201 |
3.4039 |
6.0980 |
8.0782 |
8.4338 |
7.0257 |
2.4874 |
| 2.4232 |
4.2850 |
| H19 |
5.1599 |
3.8061 |
4.8170 |
3.3265 |
6.5001 |
7.3844 |
7.1552 |
5.9413 |
3.4039 |
2.1201 |
1.0781 |
2.1527 |
7.0257 |
8.4338 |
8.0782 |
6.0980 |
4.2850 |
2.4232 |
| 2.4874 |
| H20 |
4.1813 |
3.4231 |
3.2235 |
2.1506 |
5.4902 |
5.9492 |
5.3370 |
3.9658 |
3.9467 |
3.4097 |
2.1718 |
1.0776 |
6.3219 |
7.0257 |
6.0980 |
3.8373 |
5.0241 |
4.2850 |
2.4874 |
|
Maximum atom distance is 8.4338Å
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 |
147.563 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.437 |
|
C1 |
C5 |
C6 |
115.638 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.563 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.437 |
|
C2 |
C9 |
C10 |
115.638 |
|
C3 |
C1 |
C5 |
122.437 |
|
C3 |
C4 |
C12 |
147.563 |
|
C3 |
C8 |
C7 |
115.638 |
|
C4 |
C2 |
C9 |
122.437 |
|
C4 |
C3 |
C8 |
147.563 |
|
C4 |
C12 |
C11 |
115.638 |
|
C5 |
C6 |
C7 |
121.925 |
|
C6 |
C7 |
C8 |
121.925 |
|
C9 |
C10 |
C11 |
121.925 |
|
C10 |
C11 |
C12 |
121.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.537 |
|
C2 |
C9 |
H17 |
123.537 |
|
C3 |
C8 |
H16 |
123.537 |
|
C4 |
C12 |
H20 |
123.537 |
|
C5 |
C6 |
H14 |
118.998 |
|
C6 |
C5 |
H13 |
120.825 |
|
C6 |
C7 |
H15 |
119.077 |
|
C7 |
C6 |
H14 |
119.077 |
|
C7 |
C8 |
H16 |
120.825 |
|
C8 |
C7 |
H15 |
118.998 |
|
C9 |
C10 |
H18 |
118.998 |
|
C10 |
C9 |
H17 |
120.825 |
|
C10 |
C11 |
H19 |
119.077 |
|
C11 |
C10 |
H18 |
119.077 |
|
C11 |
C12 |
H20 |
120.825 |
|
C12 |
C11 |
H19 |
118.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.