|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HSEh1PBE/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7150 |
0.7614 |
|
0.7614 |
0.7150 |
0.0000 |
| C2 |
0.0000 |
0.7150 |
-0.7614 |
|
-0.7614 |
0.7150 |
0.0000 |
| C3 |
0.0000 |
-0.7150 |
0.7614 |
|
0.7614 |
-0.7150 |
0.0000 |
| C4 |
0.0000 |
-0.7150 |
-0.7614 |
|
-0.7614 |
-0.7150 |
0.0000 |
| C5 |
0.0000 |
1.4442 |
1.9181 |
|
1.9181 |
1.4442 |
0.0000 |
| C6 |
0.0000 |
0.6934 |
3.1239 |
|
3.1239 |
0.6934 |
0.0000 |
| C7 |
0.0000 |
-0.6934 |
3.1239 |
|
3.1239 |
-0.6934 |
0.0000 |
| C8 |
0.0000 |
-1.4442 |
1.9181 |
|
1.9181 |
-1.4442 |
0.0000 |
| C9 |
0.0000 |
1.4442 |
-1.9181 |
|
-1.9181 |
1.4442 |
0.0000 |
| C10 |
0.0000 |
0.6934 |
-3.1239 |
|
-3.1239 |
0.6934 |
0.0000 |
| C11 |
0.0000 |
-0.6934 |
-3.1239 |
|
-3.1239 |
-0.6934 |
0.0000 |
| C12 |
0.0000 |
-1.4442 |
-1.9181 |
|
-1.9181 |
-1.4442 |
0.0000 |
| H13 |
0.0000 |
2.5272 |
1.9386 |
|
1.9386 |
2.5272 |
0.0000 |
| H14 |
0.0000 |
1.2221 |
4.0708 |
|
4.0708 |
1.2221 |
0.0000 |
| H15 |
0.0000 |
-1.2221 |
4.0708 |
|
4.0708 |
-1.2221 |
0.0000 |
| H16 |
0.0000 |
-2.5272 |
1.9386 |
|
1.9386 |
-2.5272 |
0.0000 |
| H17 |
0.0000 |
2.5272 |
-1.9386 |
|
-1.9386 |
2.5272 |
0.0000 |
| H18 |
0.0000 |
1.2221 |
-4.0708 |
|
-4.0708 |
1.2221 |
0.0000 |
| H19 |
0.0000 |
-1.2221 |
-4.0708 |
|
-4.0708 |
-1.2221 |
0.0000 |
| H20 |
0.0000 |
-2.5272 |
-1.9386 |
|
-1.9386 |
-2.5272 |
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 |
|
1.5227 |
1.4301 |
2.0890 |
1.3674 |
2.3627 |
2.7505 |
2.4495 |
2.7769 |
3.8853 |
4.1327 |
3.4412 |
2.1609 |
3.3481 |
3.8347 |
3.4493 |
3.2517 |
4.8587 |
5.2060 |
4.2192 |
| C2 |
1.5227 |
| 2.0890 |
1.4301 |
2.7769 |
3.8853 |
4.1327 |
3.4412 |
1.3674 |
2.3627 |
2.7505 |
2.4495 |
3.2517 |
4.8587 |
5.2060 |
4.2192 |
2.1609 |
3.3481 |
3.8347 |
3.4493 |
| C3 |
1.4301 |
2.0890 |
|
1.5227 |
2.4495 |
2.7505 |
2.3627 |
1.3674 |
3.4412 |
4.1327 |
3.8853 |
2.7769 |
3.4493 |
3.8347 |
3.3481 |
2.1609 |
4.2192 |
5.2060 |
4.8587 |
3.2517 |
| C4 |
2.0890 |
1.4301 |
1.5227 |
| 3.4412 |
4.1327 |
3.8853 |
2.7769 |
2.4495 |
2.7505 |
2.3627 |
1.3674 |
4.2192 |
5.2060 |
4.8587 |
3.2517 |
3.4493 |
3.8347 |
3.3481 |
2.1609 |
| C5 |
1.3674 |
2.7769 |
2.4495 |
3.4412 |
|
1.4204 |
2.4542 |
2.8883 |
3.8362 |
5.0976 |
5.4764 |
4.8020 |
1.0832 |
2.1641 |
3.4268 |
3.9714 |
4.0059 |
5.9930 |
6.5556 |
5.5358 |
| C6 |
2.3627 |
3.8853 |
2.7505 |
4.1327 |
1.4204 |
|
1.3867 |
2.4542 |
5.0976 |
6.2478 |
6.3999 |
5.4764 |
2.1835 |
1.0845 |
2.1367 |
3.4317 |
5.3844 |
7.2141 |
7.4453 |
6.0001 |
| C7 |
2.7505 |
4.1327 |
2.3627 |
3.8853 |
2.4542 |
1.3867 |
|
1.4204 |
5.4764 |
6.3999 |
6.2478 |
5.0976 |
3.4317 |
2.1367 |
1.0845 |
2.1835 |
6.0001 |
7.4453 |
7.2141 |
5.3844 |
| C8 |
2.4495 |
3.4412 |
1.3674 |
2.7769 |
2.8883 |
2.4542 |
1.4204 |
| 4.8020 |
5.4764 |
5.0976 |
3.8362 |
3.9714 |
3.4268 |
2.1641 |
1.0832 |
5.5358 |
6.5556 |
5.9930 |
4.0059 |
| C9 |
2.7769 |
1.3674 |
3.4412 |
2.4495 |
3.8362 |
5.0976 |
5.4764 |
4.8020 |
|
1.4204 |
2.4542 |
2.8883 |
4.0059 |
5.9930 |
6.5556 |
5.5358 |
1.0832 |
2.1641 |
3.4268 |
3.9714 |
| C10 |
3.8853 |
2.3627 |
4.1327 |
2.7505 |
5.0976 |
6.2478 |
6.3999 |
5.4764 |
1.4204 |
|
1.3867 |
2.4542 |
5.3844 |
7.2141 |
7.4453 |
6.0001 |
2.1835 |
1.0845 |
2.1367 |
3.4317 |
| C11 |
4.1327 |
2.7505 |
3.8853 |
2.3627 |
5.4764 |
6.3999 |
6.2478 |
5.0976 |
2.4542 |
1.3867 |
|
1.4204 |
6.0001 |
7.4453 |
7.2141 |
5.3844 |
3.4317 |
2.1367 |
1.0845 |
2.1835 |
| C12 |
3.4412 |
2.4495 |
2.7769 |
1.3674 |
4.8020 |
5.4764 |
5.0976 |
3.8362 |
2.8883 |
2.4542 |
1.4204 |
| 5.5358 |
6.5556 |
5.9930 |
4.0059 |
3.9714 |
3.4268 |
2.1641 |
1.0832 |
| H13 |
2.1609 |
3.2517 |
3.4493 |
4.2192 |
1.0832 |
2.1835 |
3.4317 |
3.9714 |
4.0059 |
5.3844 |
6.0001 |
5.5358 |
| 2.4999 |
4.3131 |
5.0543 |
3.8772 |
6.1494 |
7.0830 |
6.3701 |
| H14 |
3.3481 |
4.8587 |
3.8347 |
5.2060 |
2.1641 |
1.0845 |
2.1367 |
3.4268 |
5.9930 |
7.2141 |
7.4453 |
6.5556 |
2.4999 |
| 2.4442 |
4.3131 |
6.1494 |
8.1416 |
8.5006 |
7.0830 |
| H15 |
3.8347 |
5.2060 |
3.3481 |
4.8587 |
3.4268 |
2.1367 |
1.0845 |
2.1641 |
6.5556 |
7.4453 |
7.2141 |
5.9930 |
4.3131 |
2.4442 |
| 2.4999 |
7.0830 |
8.5006 |
8.1416 |
6.1494 |
| H16 |
3.4493 |
4.2192 |
2.1609 |
3.2517 |
3.9714 |
3.4317 |
2.1835 |
1.0832 |
5.5358 |
6.0001 |
5.3844 |
4.0059 |
5.0543 |
4.3131 |
2.4999 |
| 6.3701 |
7.0830 |
6.1494 |
3.8772 |
| H17 |
3.2517 |
2.1609 |
4.2192 |
3.4493 |
4.0059 |
5.3844 |
6.0001 |
5.5358 |
1.0832 |
2.1835 |
3.4317 |
3.9714 |
3.8772 |
6.1494 |
7.0830 |
6.3701 |
| 2.4999 |
4.3131 |
5.0543 |
| H18 |
4.8587 |
3.3481 |
5.2060 |
3.8347 |
5.9930 |
7.2141 |
7.4453 |
6.5556 |
2.1641 |
1.0845 |
2.1367 |
3.4268 |
6.1494 |
8.1416 |
8.5006 |
7.0830 |
2.4999 |
| 2.4442 |
4.3131 |
| H19 |
5.2060 |
3.8347 |
4.8587 |
3.3481 |
6.5556 |
7.4453 |
7.2141 |
5.9930 |
3.4268 |
2.1367 |
1.0845 |
2.1641 |
7.0830 |
8.5006 |
8.1416 |
6.1494 |
4.3131 |
2.4442 |
| 2.4999 |
| H20 |
4.2192 |
3.4493 |
3.2517 |
2.1609 |
5.5358 |
6.0001 |
5.3844 |
4.0059 |
3.9714 |
3.4317 |
2.1835 |
1.0832 |
6.3701 |
7.0830 |
6.1494 |
3.8772 |
5.0543 |
4.3131 |
2.4999 |
|
Maximum atom distance is 8.5006Å
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 |
147.776 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.224 |
|
C1 |
C5 |
C6 |
115.868 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.776 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.224 |
|
C2 |
C9 |
C10 |
115.868 |
|
C3 |
C1 |
C5 |
122.224 |
|
C3 |
C4 |
C12 |
147.776 |
|
C3 |
C8 |
C7 |
115.868 |
|
C4 |
C2 |
C9 |
122.224 |
|
C4 |
C3 |
C8 |
147.776 |
|
C4 |
C12 |
C11 |
115.868 |
|
C5 |
C6 |
C7 |
121.908 |
|
C6 |
C7 |
C8 |
121.908 |
|
C9 |
C10 |
C11 |
121.908 |
|
C10 |
C11 |
C12 |
121.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.307 |
|
C2 |
C9 |
H17 |
123.307 |
|
C3 |
C8 |
H16 |
123.307 |
|
C4 |
C12 |
H20 |
123.307 |
|
C5 |
C6 |
H14 |
118.912 |
|
C6 |
C5 |
H13 |
120.826 |
|
C6 |
C7 |
H15 |
119.179 |
|
C7 |
C6 |
H14 |
119.179 |
|
C7 |
C8 |
H16 |
120.826 |
|
C8 |
C7 |
H15 |
118.912 |
|
C9 |
C10 |
H18 |
118.912 |
|
C10 |
C9 |
H17 |
120.826 |
|
C10 |
C11 |
H19 |
119.179 |
|
C11 |
C10 |
H18 |
119.179 |
|
C11 |
C12 |
H20 |
120.826 |
|
C12 |
C11 |
H19 |
118.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.