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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
B3LYP/cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7091 |
0.7533 |
|
0.7533 |
0.7091 |
-0.0000 |
| C2 |
0.0000 |
0.7091 |
-0.7533 |
|
-0.7533 |
0.7091 |
-0.0000 |
| C3 |
0.0000 |
-0.7091 |
0.7533 |
|
0.7533 |
-0.7091 |
0.0000 |
| C4 |
0.0000 |
-0.7091 |
-0.7533 |
|
-0.7533 |
-0.7091 |
0.0000 |
| C5 |
0.0000 |
1.4394 |
1.9095 |
|
1.9095 |
1.4394 |
-0.0000 |
| C6 |
0.0000 |
0.6920 |
3.1113 |
|
3.1113 |
0.6920 |
-0.0000 |
| C7 |
0.0000 |
-0.6920 |
3.1113 |
|
3.1113 |
-0.6920 |
0.0000 |
| C8 |
0.0000 |
-1.4394 |
1.9095 |
|
1.9095 |
-1.4394 |
0.0000 |
| C9 |
0.0000 |
1.4394 |
-1.9095 |
|
-1.9095 |
1.4394 |
-0.0000 |
| C10 |
0.0000 |
0.6920 |
-3.1113 |
|
-3.1113 |
0.6920 |
-0.0000 |
| C11 |
0.0000 |
-0.6920 |
-3.1113 |
|
-3.1113 |
-0.6920 |
0.0000 |
| C12 |
0.0000 |
-1.4394 |
-1.9095 |
|
-1.9095 |
-1.4394 |
0.0000 |
| H13 |
0.0000 |
2.5206 |
1.9303 |
|
1.9303 |
2.5206 |
-0.0000 |
| H14 |
0.0000 |
1.2174 |
4.0571 |
|
4.0571 |
1.2174 |
-0.0000 |
| H15 |
0.0000 |
-1.2174 |
4.0571 |
|
4.0571 |
-1.2174 |
0.0000 |
| H16 |
0.0000 |
-2.5206 |
1.9303 |
|
1.9303 |
-2.5206 |
0.0000 |
| H17 |
0.0000 |
2.5206 |
-1.9303 |
|
-1.9303 |
2.5206 |
-0.0000 |
| H18 |
0.0000 |
1.2174 |
-4.0571 |
|
-4.0571 |
1.2174 |
-0.0000 |
| H19 |
0.0000 |
-1.2174 |
-4.0571 |
|
-4.0571 |
-1.2174 |
0.0000 |
| H20 |
0.0000 |
-2.5206 |
-1.9303 |
|
-1.9303 |
-2.5206 |
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 |
|
1.5065 |
1.4183 |
2.0691 |
1.3675 |
2.3581 |
2.7429 |
2.4399 |
2.7611 |
3.8647 |
4.1108 |
3.4215 |
2.1603 |
3.3427 |
3.8245 |
3.4376 |
3.2377 |
4.8371 |
5.1818 |
4.1991 |
| C2 |
1.5065 |
| 2.0691 |
1.4183 |
2.7611 |
3.8647 |
4.1108 |
3.4215 |
1.3675 |
2.3581 |
2.7429 |
2.4399 |
3.2377 |
4.8371 |
5.1818 |
4.1991 |
2.1603 |
3.3427 |
3.8245 |
3.4376 |
| C3 |
1.4183 |
2.0691 |
|
1.5065 |
2.4399 |
2.7429 |
2.3581 |
1.3675 |
3.4215 |
4.1108 |
3.8647 |
2.7611 |
3.4376 |
3.8245 |
3.3427 |
2.1603 |
4.1991 |
5.1818 |
4.8371 |
3.2377 |
| C4 |
2.0691 |
1.4183 |
1.5065 |
| 3.4215 |
4.1108 |
3.8647 |
2.7611 |
2.4399 |
2.7429 |
2.3581 |
1.3675 |
4.1991 |
5.1818 |
4.8371 |
3.2377 |
3.4376 |
3.8245 |
3.3427 |
2.1603 |
| C5 |
1.3675 |
2.7611 |
2.4399 |
3.4215 |
|
1.4153 |
2.4469 |
2.8788 |
3.8190 |
5.0762 |
5.4545 |
4.7825 |
1.0814 |
2.1590 |
3.4163 |
3.9601 |
3.9891 |
5.9707 |
6.5314 |
5.5159 |
| C6 |
2.3581 |
3.8647 |
2.7429 |
4.1108 |
1.4153 |
|
1.3839 |
2.4469 |
5.0762 |
6.2227 |
6.3747 |
5.4545 |
2.1769 |
1.0819 |
2.1308 |
3.4228 |
5.3630 |
7.1877 |
7.4184 |
5.9782 |
| C7 |
2.7429 |
4.1108 |
2.3581 |
3.8647 |
2.4469 |
1.3839 |
|
1.4153 |
5.4545 |
6.3747 |
6.2227 |
5.0762 |
3.4228 |
2.1308 |
1.0819 |
2.1769 |
5.9782 |
7.4184 |
7.1877 |
5.3630 |
| C8 |
2.4399 |
3.4215 |
1.3675 |
2.7611 |
2.8788 |
2.4469 |
1.4153 |
| 4.7825 |
5.4545 |
5.0762 |
3.8190 |
3.9601 |
3.4163 |
2.1590 |
1.0814 |
5.5159 |
6.5314 |
5.9707 |
3.9891 |
| C9 |
2.7611 |
1.3675 |
3.4215 |
2.4399 |
3.8190 |
5.0762 |
5.4545 |
4.7825 |
|
1.4153 |
2.4469 |
2.8788 |
3.9891 |
5.9707 |
6.5314 |
5.5159 |
1.0814 |
2.1590 |
3.4163 |
3.9601 |
| C10 |
3.8647 |
2.3581 |
4.1108 |
2.7429 |
5.0762 |
6.2227 |
6.3747 |
5.4545 |
1.4153 |
|
1.3839 |
2.4469 |
5.3630 |
7.1877 |
7.4184 |
5.9782 |
2.1769 |
1.0819 |
2.1308 |
3.4228 |
| C11 |
4.1108 |
2.7429 |
3.8647 |
2.3581 |
5.4545 |
6.3747 |
6.2227 |
5.0762 |
2.4469 |
1.3839 |
|
1.4153 |
5.9782 |
7.4184 |
7.1877 |
5.3630 |
3.4228 |
2.1308 |
1.0819 |
2.1769 |
| C12 |
3.4215 |
2.4399 |
2.7611 |
1.3675 |
4.7825 |
5.4545 |
5.0762 |
3.8190 |
2.8788 |
2.4469 |
1.4153 |
| 5.5159 |
6.5314 |
5.9707 |
3.9891 |
3.9601 |
3.4163 |
2.1590 |
1.0814 |
| H13 |
2.1603 |
3.2377 |
3.4376 |
4.1991 |
1.0814 |
2.1769 |
3.4228 |
3.9601 |
3.9891 |
5.3630 |
5.9782 |
5.5159 |
| 2.4943 |
4.3007 |
5.0413 |
3.8606 |
6.1276 |
7.0584 |
6.3497 |
| H14 |
3.3427 |
4.8371 |
3.8245 |
5.1818 |
2.1590 |
1.0819 |
2.1308 |
3.4163 |
5.9707 |
7.1877 |
7.4184 |
6.5314 |
2.4943 |
| 2.4348 |
4.3007 |
6.1276 |
8.1142 |
8.4716 |
7.0584 |
| H15 |
3.8245 |
5.1818 |
3.3427 |
4.8371 |
3.4163 |
2.1308 |
1.0819 |
2.1590 |
6.5314 |
7.4184 |
7.1877 |
5.9707 |
4.3007 |
2.4348 |
| 2.4943 |
7.0584 |
8.4716 |
8.1142 |
6.1276 |
| H16 |
3.4376 |
4.1991 |
2.1603 |
3.2377 |
3.9601 |
3.4228 |
2.1769 |
1.0814 |
5.5159 |
5.9782 |
5.3630 |
3.9891 |
5.0413 |
4.3007 |
2.4943 |
| 6.3497 |
7.0584 |
6.1276 |
3.8606 |
| H17 |
3.2377 |
2.1603 |
4.1991 |
3.4376 |
3.9891 |
5.3630 |
5.9782 |
5.5159 |
1.0814 |
2.1769 |
3.4228 |
3.9601 |
3.8606 |
6.1276 |
7.0584 |
6.3497 |
| 2.4943 |
4.3007 |
5.0413 |
| H18 |
4.8371 |
3.3427 |
5.1818 |
3.8245 |
5.9707 |
7.1877 |
7.4184 |
6.5314 |
2.1590 |
1.0819 |
2.1308 |
3.4163 |
6.1276 |
8.1142 |
8.4716 |
7.0584 |
2.4943 |
| 2.4348 |
4.3007 |
| H19 |
5.1818 |
3.8245 |
4.8371 |
3.3427 |
6.5314 |
7.4184 |
7.1877 |
5.9707 |
3.4163 |
2.1308 |
1.0819 |
2.1590 |
7.0584 |
8.4716 |
8.1142 |
6.1276 |
4.3007 |
2.4348 |
| 2.4943 |
| H20 |
4.1991 |
3.4376 |
3.2377 |
2.1603 |
5.5159 |
5.9782 |
5.3630 |
3.9891 |
3.9601 |
3.4228 |
2.1769 |
1.0814 |
6.3497 |
7.0584 |
6.1276 |
3.8606 |
5.0413 |
4.3007 |
2.4943 |
|
Maximum atom distance is 8.4716Å
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 |
147.724 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.276 |
|
C1 |
C5 |
C6 |
115.847 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.724 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.276 |
|
C2 |
C9 |
C10 |
115.847 |
|
C3 |
C1 |
C5 |
122.276 |
|
C3 |
C4 |
C12 |
147.724 |
|
C3 |
C8 |
C7 |
115.847 |
|
C4 |
C2 |
C9 |
122.276 |
|
C4 |
C3 |
C8 |
147.724 |
|
C4 |
C12 |
C11 |
115.847 |
|
C5 |
C6 |
C7 |
121.877 |
|
C6 |
C7 |
C8 |
121.877 |
|
C9 |
C10 |
C11 |
121.877 |
|
C10 |
C11 |
C12 |
121.877 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.377 |
|
C2 |
C9 |
H17 |
123.377 |
|
C3 |
C8 |
H16 |
123.377 |
|
C4 |
C12 |
H20 |
123.377 |
|
C5 |
C6 |
H14 |
119.066 |
|
C6 |
C5 |
H13 |
120.776 |
|
C6 |
C7 |
H15 |
119.056 |
|
C7 |
C6 |
H14 |
119.056 |
|
C7 |
C8 |
H16 |
120.776 |
|
C8 |
C7 |
H15 |
119.066 |
|
C9 |
C10 |
H18 |
119.066 |
|
C10 |
C9 |
H17 |
120.776 |
|
C10 |
C11 |
H19 |
119.056 |
|
C11 |
C10 |
H18 |
119.056 |
|
C11 |
C12 |
H20 |
120.776 |
|
C12 |
C11 |
H19 |
119.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.