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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
B3PW91/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7104 |
0.7522 |
|
0.7522 |
0.7104 |
-0.0000 |
| C2 |
0.0000 |
0.7104 |
-0.7522 |
|
-0.7522 |
0.7104 |
-0.0000 |
| C3 |
0.0000 |
-0.7104 |
0.7522 |
|
0.7522 |
-0.7104 |
0.0000 |
| C4 |
0.0000 |
-0.7104 |
-0.7522 |
|
-0.7522 |
-0.7104 |
0.0000 |
| C5 |
0.0000 |
1.4439 |
1.9117 |
|
1.9117 |
1.4439 |
-0.0000 |
| C6 |
0.0000 |
0.6943 |
3.1147 |
|
3.1147 |
0.6943 |
-0.0000 |
| C7 |
0.0000 |
-0.6943 |
3.1147 |
|
3.1147 |
-0.6943 |
0.0000 |
| C8 |
0.0000 |
-1.4439 |
1.9117 |
|
1.9117 |
-1.4439 |
0.0000 |
| C9 |
0.0000 |
1.4439 |
-1.9117 |
|
-1.9117 |
1.4439 |
-0.0000 |
| C10 |
0.0000 |
0.6943 |
-3.1147 |
|
-3.1147 |
0.6943 |
-0.0000 |
| C11 |
0.0000 |
-0.6943 |
-3.1147 |
|
-3.1147 |
-0.6943 |
0.0000 |
| C12 |
0.0000 |
-1.4439 |
-1.9117 |
|
-1.9117 |
-1.4439 |
0.0000 |
| H13 |
0.0000 |
2.5303 |
1.9323 |
|
1.9323 |
2.5303 |
-0.0000 |
| H14 |
0.0000 |
1.2229 |
4.0647 |
|
4.0647 |
1.2229 |
-0.0000 |
| H15 |
0.0000 |
-1.2229 |
4.0647 |
|
4.0647 |
-1.2229 |
0.0000 |
| H16 |
0.0000 |
-2.5303 |
1.9323 |
|
1.9323 |
-2.5303 |
0.0000 |
| H17 |
0.0000 |
2.5303 |
-1.9323 |
|
-1.9323 |
2.5303 |
-0.0000 |
| H18 |
0.0000 |
1.2229 |
-4.0647 |
|
-4.0647 |
1.2229 |
-0.0000 |
| H19 |
0.0000 |
-1.2229 |
-4.0647 |
|
-4.0647 |
-1.2229 |
0.0000 |
| H20 |
0.0000 |
-2.5303 |
-1.9323 |
|
-1.9323 |
-2.5303 |
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 |
|
1.5044 |
1.4209 |
2.0693 |
1.3720 |
2.3625 |
2.7486 |
2.4465 |
2.7630 |
3.8669 |
4.1141 |
3.4260 |
2.1690 |
3.3519 |
3.8354 |
3.4489 |
3.2432 |
4.8441 |
5.1904 |
4.2082 |
| C2 |
1.5044 |
| 2.0693 |
1.4209 |
2.7630 |
3.8669 |
4.1141 |
3.4260 |
1.3720 |
2.3625 |
2.7486 |
2.4465 |
3.2432 |
4.8441 |
5.1904 |
4.2082 |
2.1690 |
3.3519 |
3.8354 |
3.4489 |
| C3 |
1.4209 |
2.0693 |
|
1.5044 |
2.4465 |
2.7486 |
2.3625 |
1.3720 |
3.4260 |
4.1141 |
3.8669 |
2.7630 |
3.4489 |
3.8354 |
3.3519 |
2.1690 |
4.2082 |
5.1904 |
4.8441 |
3.2432 |
| C4 |
2.0693 |
1.4209 |
1.5044 |
| 3.4260 |
4.1141 |
3.8669 |
2.7630 |
2.4465 |
2.7486 |
2.3625 |
1.3720 |
4.2082 |
5.1904 |
4.8441 |
3.2432 |
3.4489 |
3.8354 |
3.3519 |
2.1690 |
| C5 |
1.3720 |
2.7630 |
2.4465 |
3.4260 |
|
1.4174 |
2.4534 |
2.8878 |
3.8233 |
5.0819 |
5.4622 |
4.7914 |
1.0866 |
2.1643 |
3.4275 |
3.9742 |
3.9945 |
5.9804 |
6.5444 |
5.5290 |
| C6 |
2.3625 |
3.8669 |
2.7486 |
4.1141 |
1.4174 |
|
1.3886 |
2.4534 |
5.0819 |
6.2294 |
6.3823 |
5.4622 |
2.1837 |
1.0872 |
2.1397 |
3.4345 |
5.3705 |
7.1988 |
7.4309 |
5.9892 |
| C7 |
2.7486 |
4.1141 |
2.3625 |
3.8669 |
2.4534 |
1.3886 |
|
1.4174 |
5.4622 |
6.3823 |
6.2294 |
5.0819 |
3.4345 |
2.1397 |
1.0872 |
2.1837 |
5.9892 |
7.4309 |
7.1988 |
5.3705 |
| C8 |
2.4465 |
3.4260 |
1.3720 |
2.7630 |
2.8878 |
2.4534 |
1.4174 |
| 4.7914 |
5.4622 |
5.0819 |
3.8233 |
3.9742 |
3.4275 |
2.1643 |
1.0866 |
5.5290 |
6.5444 |
5.9804 |
3.9945 |
| C9 |
2.7630 |
1.3720 |
3.4260 |
2.4465 |
3.8233 |
5.0819 |
5.4622 |
4.7914 |
|
1.4174 |
2.4534 |
2.8878 |
3.9945 |
5.9804 |
6.5444 |
5.5290 |
1.0866 |
2.1643 |
3.4275 |
3.9742 |
| C10 |
3.8669 |
2.3625 |
4.1141 |
2.7486 |
5.0819 |
6.2294 |
6.3823 |
5.4622 |
1.4174 |
|
1.3886 |
2.4534 |
5.3705 |
7.1988 |
7.4309 |
5.9892 |
2.1837 |
1.0872 |
2.1397 |
3.4345 |
| C11 |
4.1141 |
2.7486 |
3.8669 |
2.3625 |
5.4622 |
6.3823 |
6.2294 |
5.0819 |
2.4534 |
1.3886 |
|
1.4174 |
5.9892 |
7.4309 |
7.1988 |
5.3705 |
3.4345 |
2.1397 |
1.0872 |
2.1837 |
| C12 |
3.4260 |
2.4465 |
2.7630 |
1.3720 |
4.7914 |
5.4622 |
5.0819 |
3.8233 |
2.8878 |
2.4534 |
1.4174 |
| 5.5290 |
6.5444 |
5.9804 |
3.9945 |
3.9742 |
3.4275 |
2.1643 |
1.0866 |
| H13 |
2.1690 |
3.2432 |
3.4489 |
4.2082 |
1.0866 |
2.1837 |
3.4345 |
3.9742 |
3.9945 |
5.3705 |
5.9892 |
5.5290 |
| 2.5012 |
4.3167 |
5.0606 |
3.8646 |
6.1378 |
7.0746 |
6.3674 |
| H14 |
3.3519 |
4.8441 |
3.8354 |
5.1904 |
2.1643 |
1.0872 |
2.1397 |
3.4275 |
5.9804 |
7.1988 |
7.4309 |
6.5444 |
2.5012 |
| 2.4458 |
4.3167 |
6.1378 |
8.1294 |
8.4893 |
7.0746 |
| H15 |
3.8354 |
5.1904 |
3.3519 |
4.8441 |
3.4275 |
2.1397 |
1.0872 |
2.1643 |
6.5444 |
7.4309 |
7.1988 |
5.9804 |
4.3167 |
2.4458 |
| 2.5012 |
7.0746 |
8.4893 |
8.1294 |
6.1378 |
| H16 |
3.4489 |
4.2082 |
2.1690 |
3.2432 |
3.9742 |
3.4345 |
2.1837 |
1.0866 |
5.5290 |
5.9892 |
5.3705 |
3.9945 |
5.0606 |
4.3167 |
2.5012 |
| 6.3674 |
7.0746 |
6.1378 |
3.8646 |
| H17 |
3.2432 |
2.1690 |
4.2082 |
3.4489 |
3.9945 |
5.3705 |
5.9892 |
5.5290 |
1.0866 |
2.1837 |
3.4345 |
3.9742 |
3.8646 |
6.1378 |
7.0746 |
6.3674 |
| 2.5012 |
4.3167 |
5.0606 |
| H18 |
4.8441 |
3.3519 |
5.1904 |
3.8354 |
5.9804 |
7.1988 |
7.4309 |
6.5444 |
2.1643 |
1.0872 |
2.1397 |
3.4275 |
6.1378 |
8.1294 |
8.4893 |
7.0746 |
2.5012 |
| 2.4458 |
4.3167 |
| H19 |
5.1904 |
3.8354 |
4.8441 |
3.3519 |
6.5444 |
7.4309 |
7.1988 |
5.9804 |
3.4275 |
2.1397 |
1.0872 |
2.1643 |
7.0746 |
8.4893 |
8.1294 |
6.1378 |
4.3167 |
2.4458 |
| 2.5012 |
| H20 |
4.2082 |
3.4489 |
3.2432 |
2.1690 |
5.5290 |
5.9892 |
5.3705 |
3.9945 |
3.9742 |
3.4345 |
2.1837 |
1.0866 |
6.3674 |
7.0746 |
6.1378 |
3.8646 |
5.0606 |
4.3167 |
2.5012 |
|
Maximum atom distance is 8.4893Å
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 |
147.683 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.317 |
|
C1 |
C5 |
C6 |
115.756 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.683 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.317 |
|
C2 |
C9 |
C10 |
115.756 |
|
C3 |
C1 |
C5 |
122.317 |
|
C3 |
C4 |
C12 |
147.683 |
|
C3 |
C8 |
C7 |
115.756 |
|
C4 |
C2 |
C9 |
122.317 |
|
C4 |
C3 |
C8 |
147.683 |
|
C4 |
C12 |
C11 |
115.756 |
|
C5 |
C6 |
C7 |
121.926 |
|
C6 |
C7 |
C8 |
121.926 |
|
C9 |
C10 |
C11 |
121.926 |
|
C10 |
C11 |
C12 |
121.926 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.406 |
|
C2 |
C9 |
H17 |
123.406 |
|
C3 |
C8 |
H16 |
123.406 |
|
C4 |
C12 |
H20 |
123.406 |
|
C5 |
C6 |
H14 |
118.981 |
|
C6 |
C5 |
H13 |
120.838 |
|
C6 |
C7 |
H15 |
119.092 |
|
C7 |
C6 |
H14 |
119.092 |
|
C7 |
C8 |
H16 |
120.838 |
|
C8 |
C7 |
H15 |
118.981 |
|
C9 |
C10 |
H18 |
118.981 |
|
C10 |
C9 |
H17 |
120.838 |
|
C10 |
C11 |
H19 |
119.092 |
|
C11 |
C10 |
H18 |
119.092 |
|
C11 |
C12 |
H20 |
120.838 |
|
C12 |
C11 |
H19 |
118.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.