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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
MP2/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7277 |
0.7695 |
|
0.7695 |
0.7277 |
-0.0000 |
| C2 |
0.0000 |
0.7277 |
-0.7695 |
|
-0.7695 |
0.7277 |
-0.0000 |
| C3 |
0.0000 |
-0.7277 |
0.7695 |
|
0.7695 |
-0.7277 |
0.0000 |
| C4 |
0.0000 |
-0.7277 |
-0.7695 |
|
-0.7695 |
-0.7277 |
0.0000 |
| C5 |
0.0000 |
1.4716 |
1.9447 |
|
1.9447 |
1.4716 |
-0.0000 |
| C6 |
0.0000 |
0.7032 |
3.1703 |
|
3.1703 |
0.7032 |
-0.0000 |
| C7 |
0.0000 |
-0.7032 |
3.1703 |
|
3.1703 |
-0.7032 |
0.0000 |
| C8 |
0.0000 |
-1.4716 |
1.9447 |
|
1.9447 |
-1.4716 |
0.0000 |
| C9 |
0.0000 |
1.4716 |
-1.9447 |
|
-1.9447 |
1.4716 |
-0.0000 |
| C10 |
0.0000 |
0.7032 |
-3.1703 |
|
-3.1703 |
0.7032 |
-0.0000 |
| C11 |
0.0000 |
-0.7032 |
-3.1703 |
|
-3.1703 |
-0.7032 |
0.0000 |
| C12 |
0.0000 |
-1.4716 |
-1.9447 |
|
-1.9447 |
-1.4716 |
0.0000 |
| H13 |
0.0000 |
2.5724 |
1.9739 |
|
1.9739 |
2.5724 |
-0.0000 |
| H14 |
0.0000 |
1.2379 |
4.1335 |
|
4.1335 |
1.2379 |
-0.0000 |
| H15 |
0.0000 |
-1.2379 |
4.1335 |
|
4.1335 |
-1.2379 |
0.0000 |
| H16 |
0.0000 |
-2.5724 |
1.9739 |
|
1.9739 |
-2.5724 |
0.0000 |
| H17 |
0.0000 |
2.5724 |
-1.9739 |
|
-1.9739 |
2.5724 |
-0.0000 |
| H18 |
0.0000 |
1.2379 |
-4.1335 |
|
-4.1335 |
1.2379 |
-0.0000 |
| H19 |
0.0000 |
-1.2379 |
-4.1335 |
|
-4.1335 |
-1.2379 |
0.0000 |
| H20 |
0.0000 |
-2.5724 |
-1.9739 |
|
-1.9739 |
-2.5724 |
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 |
|
1.5390 |
1.4553 |
2.1181 |
1.3909 |
2.4009 |
2.7949 |
2.4935 |
2.8143 |
3.9399 |
4.1916 |
3.4933 |
2.2031 |
3.4024 |
3.8961 |
3.5130 |
3.3059 |
4.9294 |
5.2823 |
4.2915 |
| C2 |
1.5390 |
| 2.1181 |
1.4553 |
2.8143 |
3.9399 |
4.1916 |
3.4933 |
1.3909 |
2.4009 |
2.7949 |
2.4935 |
3.3059 |
4.9294 |
5.2823 |
4.2915 |
2.2031 |
3.4024 |
3.8961 |
3.5130 |
| C3 |
1.4553 |
2.1181 |
|
1.5390 |
2.4935 |
2.7949 |
2.4009 |
1.3909 |
3.4933 |
4.1916 |
3.9399 |
2.8143 |
3.5130 |
3.8961 |
3.4024 |
2.2031 |
4.2915 |
5.2823 |
4.9294 |
3.3059 |
| C4 |
2.1181 |
1.4553 |
1.5390 |
| 3.4933 |
4.1916 |
3.9399 |
2.8143 |
2.4935 |
2.7949 |
2.4009 |
1.3909 |
4.2915 |
5.2823 |
4.9294 |
3.3059 |
3.5130 |
3.8961 |
3.4024 |
2.2031 |
| C5 |
1.3909 |
2.8143 |
2.4935 |
3.4933 |
|
1.4466 |
2.4964 |
2.9431 |
3.8894 |
5.1724 |
5.5581 |
4.8774 |
1.1012 |
2.2012 |
3.4831 |
4.0441 |
4.0703 |
6.0826 |
6.6547 |
5.6311 |
| C6 |
2.4009 |
3.9399 |
2.7949 |
4.1916 |
1.4466 |
|
1.4064 |
2.4964 |
5.1724 |
6.3406 |
6.4947 |
5.5581 |
2.2193 |
1.1016 |
2.1669 |
3.4873 |
5.4733 |
7.3233 |
7.5573 |
6.0986 |
| C7 |
2.7949 |
4.1916 |
2.4009 |
3.9399 |
2.4964 |
1.4064 |
|
1.4466 |
5.5581 |
6.4947 |
6.3406 |
5.1724 |
3.4873 |
2.1669 |
1.1016 |
2.2193 |
6.0986 |
7.5573 |
7.3233 |
5.4733 |
| C8 |
2.4935 |
3.4933 |
1.3909 |
2.8143 |
2.9431 |
2.4964 |
1.4466 |
| 4.8774 |
5.5581 |
5.1724 |
3.8894 |
4.0441 |
3.4831 |
2.2012 |
1.1012 |
5.6311 |
6.6547 |
6.0826 |
4.0703 |
| C9 |
2.8143 |
1.3909 |
3.4933 |
2.4935 |
3.8894 |
5.1724 |
5.5581 |
4.8774 |
|
1.4466 |
2.4964 |
2.9431 |
4.0703 |
6.0826 |
6.6547 |
5.6311 |
1.1012 |
2.2012 |
3.4831 |
4.0441 |
| C10 |
3.9399 |
2.4009 |
4.1916 |
2.7949 |
5.1724 |
6.3406 |
6.4947 |
5.5581 |
1.4466 |
|
1.4064 |
2.4964 |
5.4733 |
7.3233 |
7.5573 |
6.0986 |
2.2193 |
1.1016 |
2.1669 |
3.4873 |
| C11 |
4.1916 |
2.7949 |
3.9399 |
2.4009 |
5.5581 |
6.4947 |
6.3406 |
5.1724 |
2.4964 |
1.4064 |
|
1.4466 |
6.0986 |
7.5573 |
7.3233 |
5.4733 |
3.4873 |
2.1669 |
1.1016 |
2.2193 |
| C12 |
3.4933 |
2.4935 |
2.8143 |
1.3909 |
4.8774 |
5.5581 |
5.1724 |
3.8894 |
2.9431 |
2.4964 |
1.4466 |
| 5.6311 |
6.6547 |
6.0826 |
4.0703 |
4.0441 |
3.4831 |
2.2012 |
1.1012 |
| H13 |
2.2031 |
3.3059 |
3.5130 |
4.2915 |
1.1012 |
2.2193 |
3.4873 |
4.0441 |
4.0703 |
5.4733 |
6.0986 |
5.6311 |
| 2.5386 |
4.3797 |
5.1448 |
3.9478 |
6.2514 |
7.1985 |
6.4849 |
| H14 |
3.4024 |
4.9294 |
3.8961 |
5.2823 |
2.2012 |
1.1016 |
2.1669 |
3.4831 |
6.0826 |
7.3233 |
7.5573 |
6.6547 |
2.5386 |
| 2.4757 |
4.3797 |
6.2514 |
8.2669 |
8.6297 |
7.1985 |
| H15 |
3.8961 |
5.2823 |
3.4024 |
4.9294 |
3.4831 |
2.1669 |
1.1016 |
2.2012 |
6.6547 |
7.5573 |
7.3233 |
6.0826 |
4.3797 |
2.4757 |
| 2.5386 |
7.1985 |
8.6297 |
8.2669 |
6.2514 |
| H16 |
3.5130 |
4.2915 |
2.2031 |
3.3059 |
4.0441 |
3.4873 |
2.2193 |
1.1012 |
5.6311 |
6.0986 |
5.4733 |
4.0703 |
5.1448 |
4.3797 |
2.5386 |
| 6.4849 |
7.1985 |
6.2514 |
3.9478 |
| H17 |
3.3059 |
2.2031 |
4.2915 |
3.5130 |
4.0703 |
5.4733 |
6.0986 |
5.6311 |
1.1012 |
2.2193 |
3.4873 |
4.0441 |
3.9478 |
6.2514 |
7.1985 |
6.4849 |
| 2.5386 |
4.3797 |
5.1448 |
| H18 |
4.9294 |
3.4024 |
5.2823 |
3.8961 |
6.0826 |
7.3233 |
7.5573 |
6.6547 |
2.2012 |
1.1016 |
2.1669 |
3.4831 |
6.2514 |
8.2669 |
8.6297 |
7.1985 |
2.5386 |
| 2.4757 |
4.3797 |
| H19 |
5.2823 |
3.8961 |
4.9294 |
3.4024 |
6.6547 |
7.5573 |
7.3233 |
6.0826 |
3.4831 |
2.1669 |
1.1016 |
2.2012 |
7.1985 |
8.6297 |
8.2669 |
6.2514 |
4.3797 |
2.4757 |
| 2.5386 |
| H20 |
4.2915 |
3.5130 |
3.3059 |
2.2031 |
5.6311 |
6.0986 |
5.4733 |
4.0703 |
4.0441 |
3.4873 |
2.2193 |
1.1012 |
6.4849 |
7.1985 |
6.2514 |
3.9478 |
5.1448 |
4.3797 |
2.5386 |
|
Maximum atom distance is 8.6297Å
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 |
147.665 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.335 |
|
C1 |
C5 |
C6 |
115.581 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.665 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.335 |
|
C2 |
C9 |
C10 |
115.581 |
|
C3 |
C1 |
C5 |
122.335 |
|
C3 |
C4 |
C12 |
147.665 |
|
C3 |
C8 |
C7 |
115.581 |
|
C4 |
C2 |
C9 |
122.335 |
|
C4 |
C3 |
C8 |
147.665 |
|
C4 |
C12 |
C11 |
115.581 |
|
C5 |
C6 |
C7 |
122.084 |
|
C6 |
C7 |
C8 |
122.084 |
|
C9 |
C10 |
C11 |
122.084 |
|
C10 |
C11 |
C12 |
122.084 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.855 |
|
C2 |
C9 |
H17 |
123.855 |
|
C3 |
C8 |
H16 |
123.855 |
|
C4 |
C12 |
H20 |
123.855 |
|
C5 |
C6 |
H14 |
118.880 |
|
C6 |
C5 |
H13 |
120.564 |
|
C6 |
C7 |
H15 |
119.036 |
|
C7 |
C6 |
H14 |
119.036 |
|
C7 |
C8 |
H16 |
120.564 |
|
C8 |
C7 |
H15 |
118.880 |
|
C9 |
C10 |
H18 |
118.880 |
|
C10 |
C9 |
H17 |
120.564 |
|
C10 |
C11 |
H19 |
119.036 |
|
C11 |
C10 |
H18 |
119.036 |
|
C11 |
C12 |
H20 |
120.564 |
|
C12 |
C11 |
H19 |
118.880 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.