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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7128 |
0.7535 |
|
0.7535 |
0.7128 |
0.0000 |
| C2 |
0.0000 |
0.7128 |
-0.7535 |
|
-0.7535 |
0.7128 |
0.0000 |
| C3 |
0.0000 |
-0.7128 |
0.7535 |
|
0.7535 |
-0.7128 |
0.0000 |
| C4 |
0.0000 |
-0.7128 |
-0.7535 |
|
-0.7535 |
-0.7128 |
0.0000 |
| C5 |
0.0000 |
1.4479 |
1.9168 |
|
1.9168 |
1.4479 |
0.0000 |
| C6 |
0.0000 |
0.6962 |
3.1214 |
|
3.1214 |
0.6962 |
0.0000 |
| C7 |
0.0000 |
-0.6962 |
3.1214 |
|
3.1214 |
-0.6962 |
0.0000 |
| C8 |
0.0000 |
-1.4479 |
1.9168 |
|
1.9168 |
-1.4479 |
0.0000 |
| C9 |
0.0000 |
1.4479 |
-1.9168 |
|
-1.9168 |
1.4479 |
0.0000 |
| C10 |
0.0000 |
0.6962 |
-3.1214 |
|
-3.1214 |
0.6962 |
0.0000 |
| C11 |
0.0000 |
-0.6962 |
-3.1214 |
|
-3.1214 |
-0.6962 |
0.0000 |
| C12 |
0.0000 |
-1.4479 |
-1.9168 |
|
-1.9168 |
-1.4479 |
0.0000 |
| H13 |
0.0000 |
2.5380 |
1.9385 |
|
1.9385 |
2.5380 |
0.0000 |
| H14 |
0.0000 |
1.2243 |
4.0757 |
|
4.0757 |
1.2243 |
0.0000 |
| H15 |
0.0000 |
-1.2243 |
4.0757 |
|
4.0757 |
-1.2243 |
0.0000 |
| H16 |
0.0000 |
-2.5380 |
1.9385 |
|
1.9385 |
-2.5380 |
0.0000 |
| H17 |
0.0000 |
2.5380 |
-1.9385 |
|
-1.9385 |
2.5380 |
0.0000 |
| H18 |
0.0000 |
1.2243 |
-4.0757 |
|
-4.0757 |
1.2243 |
0.0000 |
| H19 |
0.0000 |
-1.2243 |
-4.0757 |
|
-4.0757 |
-1.2243 |
0.0000 |
| H20 |
0.0000 |
-2.5380 |
-1.9385 |
|
-1.9385 |
-2.5380 |
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 |
|
1.5070 |
1.4256 |
2.0745 |
1.3761 |
2.3679 |
2.7554 |
2.4539 |
2.7696 |
3.8749 |
4.1231 |
3.4350 |
2.1761 |
3.3614 |
3.8457 |
3.4601 |
3.2524 |
4.8563 |
5.2033 |
4.2207 |
| C2 |
1.5070 |
| 2.0745 |
1.4256 |
2.7696 |
3.8749 |
4.1231 |
3.4350 |
1.3761 |
2.3679 |
2.7554 |
2.4539 |
3.2524 |
4.8563 |
5.2033 |
4.2207 |
2.1761 |
3.3614 |
3.8457 |
3.4601 |
| C3 |
1.4256 |
2.0745 |
|
1.5070 |
2.4539 |
2.7554 |
2.3679 |
1.3761 |
3.4350 |
4.1231 |
3.8749 |
2.7696 |
3.4601 |
3.8457 |
3.3614 |
2.1761 |
4.2207 |
5.2033 |
4.8563 |
3.2524 |
| C4 |
2.0745 |
1.4256 |
1.5070 |
| 3.4350 |
4.1231 |
3.8749 |
2.7696 |
2.4539 |
2.7554 |
2.3679 |
1.3761 |
4.2207 |
5.2033 |
4.8563 |
3.2524 |
3.4601 |
3.8457 |
3.3614 |
2.1761 |
| C5 |
1.3761 |
2.7696 |
2.4539 |
3.4350 |
|
1.4199 |
2.4593 |
2.8958 |
3.8336 |
5.0939 |
5.4754 |
4.8044 |
1.0903 |
2.1705 |
3.4354 |
3.9860 |
4.0064 |
5.9967 |
6.5613 |
5.5453 |
| C6 |
2.3679 |
3.8749 |
2.7554 |
4.1231 |
1.4199 |
|
1.3924 |
2.4593 |
5.0939 |
6.2427 |
6.3961 |
5.4754 |
2.1890 |
1.0908 |
2.1446 |
3.4437 |
5.3846 |
7.2165 |
7.4489 |
6.0052 |
| C7 |
2.7554 |
4.1231 |
2.3679 |
3.8749 |
2.4593 |
1.3924 |
|
1.4199 |
5.4754 |
6.3961 |
6.2427 |
5.0939 |
3.4437 |
2.1446 |
1.0908 |
2.1890 |
6.0052 |
7.4489 |
7.2165 |
5.3846 |
| C8 |
2.4539 |
3.4350 |
1.3761 |
2.7696 |
2.8958 |
2.4593 |
1.4199 |
| 4.8044 |
5.4754 |
5.0939 |
3.8336 |
3.9860 |
3.4354 |
2.1705 |
1.0903 |
5.5453 |
6.5613 |
5.9967 |
4.0064 |
| C9 |
2.7696 |
1.3761 |
3.4350 |
2.4539 |
3.8336 |
5.0939 |
5.4754 |
4.8044 |
|
1.4199 |
2.4593 |
2.8958 |
4.0064 |
5.9967 |
6.5613 |
5.5453 |
1.0903 |
2.1705 |
3.4354 |
3.9860 |
| C10 |
3.8749 |
2.3679 |
4.1231 |
2.7554 |
5.0939 |
6.2427 |
6.3961 |
5.4754 |
1.4199 |
|
1.3924 |
2.4593 |
5.3846 |
7.2165 |
7.4489 |
6.0052 |
2.1890 |
1.0908 |
2.1446 |
3.4437 |
| C11 |
4.1231 |
2.7554 |
3.8749 |
2.3679 |
5.4754 |
6.3961 |
6.2427 |
5.0939 |
2.4593 |
1.3924 |
|
1.4199 |
6.0052 |
7.4489 |
7.2165 |
5.3846 |
3.4437 |
2.1446 |
1.0908 |
2.1890 |
| C12 |
3.4350 |
2.4539 |
2.7696 |
1.3761 |
4.8044 |
5.4754 |
5.0939 |
3.8336 |
2.8958 |
2.4593 |
1.4199 |
| 5.5453 |
6.5613 |
5.9967 |
4.0064 |
3.9860 |
3.4354 |
2.1705 |
1.0903 |
| H13 |
2.1761 |
3.2524 |
3.4601 |
4.2207 |
1.0903 |
2.1890 |
3.4437 |
3.9860 |
4.0064 |
5.3846 |
6.0052 |
5.5453 |
| 2.5087 |
4.3270 |
5.0760 |
3.8769 |
6.1560 |
7.0941 |
6.3872 |
| H14 |
3.3614 |
4.8563 |
3.8457 |
5.2033 |
2.1705 |
1.0908 |
2.1446 |
3.4354 |
5.9967 |
7.2165 |
7.4489 |
6.5613 |
2.5087 |
| 2.4487 |
4.3270 |
6.1560 |
8.1515 |
8.5113 |
7.0941 |
| H15 |
3.8457 |
5.2033 |
3.3614 |
4.8563 |
3.4354 |
2.1446 |
1.0908 |
2.1705 |
6.5613 |
7.4489 |
7.2165 |
5.9967 |
4.3270 |
2.4487 |
| 2.5087 |
7.0941 |
8.5113 |
8.1515 |
6.1560 |
| H16 |
3.4601 |
4.2207 |
2.1761 |
3.2524 |
3.9860 |
3.4437 |
2.1890 |
1.0903 |
5.5453 |
6.0052 |
5.3846 |
4.0064 |
5.0760 |
4.3270 |
2.5087 |
| 6.3872 |
7.0941 |
6.1560 |
3.8769 |
| H17 |
3.2524 |
2.1761 |
4.2207 |
3.4601 |
4.0064 |
5.3846 |
6.0052 |
5.5453 |
1.0903 |
2.1890 |
3.4437 |
3.9860 |
3.8769 |
6.1560 |
7.0941 |
6.3872 |
| 2.5087 |
4.3270 |
5.0760 |
| H18 |
4.8563 |
3.3614 |
5.2033 |
3.8457 |
5.9967 |
7.2165 |
7.4489 |
6.5613 |
2.1705 |
1.0908 |
2.1446 |
3.4354 |
6.1560 |
8.1515 |
8.5113 |
7.0941 |
2.5087 |
| 2.4487 |
4.3270 |
| H19 |
5.2033 |
3.8457 |
4.8563 |
3.3614 |
6.5613 |
7.4489 |
7.2165 |
5.9967 |
3.4354 |
2.1446 |
1.0908 |
2.1705 |
7.0941 |
8.5113 |
8.1515 |
6.1560 |
4.3270 |
2.4487 |
| 2.5087 |
| H20 |
4.2207 |
3.4601 |
3.2524 |
2.1761 |
5.5453 |
6.0052 |
5.3846 |
4.0064 |
3.9860 |
3.4437 |
2.1890 |
1.0903 |
6.3872 |
7.0941 |
6.1560 |
3.8769 |
5.0760 |
4.3270 |
2.5087 |
|
Maximum atom distance is 8.5113Å
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 |
147.710 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.290 |
|
C1 |
C5 |
C6 |
115.744 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.710 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.290 |
|
C2 |
C9 |
C10 |
115.744 |
|
C3 |
C1 |
C5 |
122.290 |
|
C3 |
C4 |
C12 |
147.710 |
|
C3 |
C8 |
C7 |
115.744 |
|
C4 |
C2 |
C9 |
122.290 |
|
C4 |
C3 |
C8 |
147.710 |
|
C4 |
C12 |
C11 |
115.744 |
|
C5 |
C6 |
C7 |
121.966 |
|
C6 |
C7 |
C8 |
121.966 |
|
C9 |
C10 |
C11 |
121.966 |
|
C10 |
C11 |
C12 |
121.966 |
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 |
119.074 |
|
C6 |
C5 |
H13 |
120.826 |
|
C6 |
C7 |
H15 |
118.960 |
|
C7 |
C6 |
H14 |
118.960 |
|
C7 |
C8 |
H16 |
120.826 |
|
C8 |
C7 |
H15 |
119.074 |
|
C9 |
C10 |
H18 |
119.074 |
|
C10 |
C9 |
H17 |
120.826 |
|
C10 |
C11 |
H19 |
118.960 |
|
C11 |
C10 |
H18 |
118.960 |
|
C11 |
C12 |
H20 |
120.826 |
|
C12 |
C11 |
H19 |
119.074 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.