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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
B3LYPultrafine/6-31G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7119 |
0.7545 |
|
0.7545 |
0.7119 |
0.0000 |
| C2 |
0.0000 |
0.7119 |
-0.7545 |
|
-0.7545 |
0.7119 |
0.0000 |
| C3 |
0.0000 |
-0.7119 |
0.7545 |
|
0.7545 |
-0.7119 |
0.0000 |
| C4 |
0.0000 |
-0.7119 |
-0.7545 |
|
-0.7545 |
-0.7119 |
0.0000 |
| C5 |
0.0000 |
1.4453 |
1.9153 |
|
1.9153 |
1.4453 |
0.0000 |
| C6 |
0.0000 |
0.6949 |
3.1212 |
|
3.1212 |
0.6949 |
0.0000 |
| C7 |
0.0000 |
-0.6949 |
3.1212 |
|
3.1212 |
-0.6949 |
0.0000 |
| C8 |
0.0000 |
-1.4453 |
1.9153 |
|
1.9153 |
-1.4453 |
0.0000 |
| C9 |
0.0000 |
1.4453 |
-1.9153 |
|
-1.9153 |
1.4453 |
0.0000 |
| C10 |
0.0000 |
0.6949 |
-3.1212 |
|
-3.1212 |
0.6949 |
0.0000 |
| C11 |
0.0000 |
-0.6949 |
-3.1212 |
|
-3.1212 |
-0.6949 |
0.0000 |
| C12 |
0.0000 |
-1.4453 |
-1.9153 |
|
-1.9153 |
-1.4453 |
0.0000 |
| H13 |
0.0000 |
2.5307 |
1.9358 |
|
1.9358 |
2.5307 |
0.0000 |
| H14 |
0.0000 |
1.2234 |
4.0701 |
|
4.0701 |
1.2234 |
0.0000 |
| H15 |
0.0000 |
-1.2234 |
4.0701 |
|
4.0701 |
-1.2234 |
0.0000 |
| H16 |
0.0000 |
-2.5307 |
1.9358 |
|
1.9358 |
-2.5307 |
0.0000 |
| H17 |
0.0000 |
2.5307 |
-1.9358 |
|
-1.9358 |
2.5307 |
0.0000 |
| H18 |
0.0000 |
1.2234 |
-4.0701 |
|
-4.0701 |
1.2234 |
0.0000 |
| H19 |
0.0000 |
-1.2234 |
-4.0701 |
|
-4.0701 |
-1.2234 |
0.0000 |
| H20 |
0.0000 |
-2.5307 |
-1.9358 |
|
-1.9358 |
-2.5307 |
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 |
|
1.5090 |
1.4239 |
2.0747 |
1.3731 |
2.3667 |
2.7533 |
2.4497 |
2.7687 |
3.8757 |
4.1231 |
3.4324 |
2.1688 |
3.3549 |
3.8391 |
3.4511 |
3.2474 |
4.8517 |
5.1983 |
4.2134 |
| C2 |
1.5090 |
| 2.0747 |
1.4239 |
2.7687 |
3.8757 |
4.1231 |
3.4324 |
1.3731 |
2.3667 |
2.7533 |
2.4497 |
3.2474 |
4.8517 |
5.1983 |
4.2134 |
2.1688 |
3.3549 |
3.8391 |
3.4511 |
| C3 |
1.4239 |
2.0747 |
|
1.5090 |
2.4497 |
2.7533 |
2.3667 |
1.3731 |
3.4324 |
4.1231 |
3.8757 |
2.7687 |
3.4511 |
3.8391 |
3.3549 |
2.1688 |
4.2134 |
5.1983 |
4.8517 |
3.2474 |
| C4 |
2.0747 |
1.4239 |
1.5090 |
| 3.4324 |
4.1231 |
3.8757 |
2.7687 |
2.4497 |
2.7533 |
2.3667 |
1.3731 |
4.2134 |
5.1983 |
4.8517 |
3.2474 |
3.4511 |
3.8391 |
3.3549 |
2.1688 |
| C5 |
1.3731 |
2.7687 |
2.4497 |
3.4324 |
|
1.4203 |
2.4566 |
2.8906 |
3.8305 |
5.0920 |
5.4723 |
4.7988 |
1.0856 |
2.1663 |
3.4301 |
3.9761 |
4.0011 |
5.9895 |
6.5534 |
5.5353 |
| C6 |
2.3667 |
3.8757 |
2.7533 |
4.1231 |
1.4203 |
|
1.3899 |
2.4566 |
5.0920 |
6.2423 |
6.3952 |
5.4723 |
2.1852 |
1.0862 |
2.1402 |
3.4366 |
5.3799 |
7.2107 |
7.4428 |
5.9982 |
| C7 |
2.7533 |
4.1231 |
2.3667 |
3.8757 |
2.4566 |
1.3899 |
|
1.4203 |
5.4723 |
6.3952 |
6.2423 |
5.0920 |
3.4366 |
2.1402 |
1.0862 |
2.1852 |
5.9982 |
7.4428 |
7.2107 |
5.3799 |
| C8 |
2.4497 |
3.4324 |
1.3731 |
2.7687 |
2.8906 |
2.4566 |
1.4203 |
| 4.7988 |
5.4723 |
5.0920 |
3.8305 |
3.9761 |
3.4301 |
2.1663 |
1.0856 |
5.5353 |
6.5534 |
5.9895 |
4.0011 |
| C9 |
2.7687 |
1.3731 |
3.4324 |
2.4497 |
3.8305 |
5.0920 |
5.4723 |
4.7988 |
|
1.4203 |
2.4566 |
2.8906 |
4.0011 |
5.9895 |
6.5534 |
5.5353 |
1.0856 |
2.1663 |
3.4301 |
3.9761 |
| C10 |
3.8757 |
2.3667 |
4.1231 |
2.7533 |
5.0920 |
6.2423 |
6.3952 |
5.4723 |
1.4203 |
|
1.3899 |
2.4566 |
5.3799 |
7.2107 |
7.4428 |
5.9982 |
2.1852 |
1.0862 |
2.1402 |
3.4366 |
| C11 |
4.1231 |
2.7533 |
3.8757 |
2.3667 |
5.4723 |
6.3952 |
6.2423 |
5.0920 |
2.4566 |
1.3899 |
|
1.4203 |
5.9982 |
7.4428 |
7.2107 |
5.3799 |
3.4366 |
2.1402 |
1.0862 |
2.1852 |
| C12 |
3.4324 |
2.4497 |
2.7687 |
1.3731 |
4.7988 |
5.4723 |
5.0920 |
3.8305 |
2.8906 |
2.4566 |
1.4203 |
| 5.5353 |
6.5534 |
5.9895 |
4.0011 |
3.9761 |
3.4301 |
2.1663 |
1.0856 |
| H13 |
2.1688 |
3.2474 |
3.4511 |
4.2134 |
1.0856 |
2.1852 |
3.4366 |
3.9761 |
4.0011 |
5.3799 |
5.9982 |
5.5353 |
| 2.5029 |
4.3184 |
5.0615 |
3.8716 |
6.1466 |
7.0827 |
6.3724 |
| H14 |
3.3549 |
4.8517 |
3.8391 |
5.1983 |
2.1663 |
1.0862 |
2.1402 |
3.4301 |
5.9895 |
7.2107 |
7.4428 |
6.5534 |
2.5029 |
| 2.4468 |
4.3184 |
6.1466 |
8.1403 |
8.5000 |
7.0827 |
| H15 |
3.8391 |
5.1983 |
3.3549 |
4.8517 |
3.4301 |
2.1402 |
1.0862 |
2.1663 |
6.5534 |
7.4428 |
7.2107 |
5.9895 |
4.3184 |
2.4468 |
| 2.5029 |
7.0827 |
8.5000 |
8.1403 |
6.1466 |
| H16 |
3.4511 |
4.2134 |
2.1688 |
3.2474 |
3.9761 |
3.4366 |
2.1852 |
1.0856 |
5.5353 |
5.9982 |
5.3799 |
4.0011 |
5.0615 |
4.3184 |
2.5029 |
| 6.3724 |
7.0827 |
6.1466 |
3.8716 |
| H17 |
3.2474 |
2.1688 |
4.2134 |
3.4511 |
4.0011 |
5.3799 |
5.9982 |
5.5353 |
1.0856 |
2.1852 |
3.4366 |
3.9761 |
3.8716 |
6.1466 |
7.0827 |
6.3724 |
| 2.5029 |
4.3184 |
5.0615 |
| H18 |
4.8517 |
3.3549 |
5.1983 |
3.8391 |
5.9895 |
7.2107 |
7.4428 |
6.5534 |
2.1663 |
1.0862 |
2.1402 |
3.4301 |
6.1466 |
8.1403 |
8.5000 |
7.0827 |
2.5029 |
| 2.4468 |
4.3184 |
| H19 |
5.1983 |
3.8391 |
4.8517 |
3.3549 |
6.5534 |
7.4428 |
7.2107 |
5.9895 |
3.4301 |
2.1402 |
1.0862 |
2.1663 |
7.0827 |
8.5000 |
8.1403 |
6.1466 |
4.3184 |
2.4468 |
| 2.5029 |
| H20 |
4.2134 |
3.4511 |
3.2474 |
2.1688 |
5.5353 |
5.9982 |
5.3799 |
4.0011 |
3.9761 |
3.4366 |
2.1852 |
1.0856 |
6.3724 |
7.0827 |
6.1466 |
3.8716 |
5.0615 |
4.3184 |
2.5029 |
|
Maximum atom distance is 8.5000Å
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 |
147.715 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.285 |
|
C1 |
C5 |
C6 |
115.823 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.715 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.285 |
|
C2 |
C9 |
C10 |
115.823 |
|
C3 |
C1 |
C5 |
122.285 |
|
C3 |
C4 |
C12 |
147.715 |
|
C3 |
C8 |
C7 |
115.823 |
|
C4 |
C2 |
C9 |
122.285 |
|
C4 |
C3 |
C8 |
147.715 |
|
C4 |
C12 |
C11 |
115.823 |
|
C5 |
C6 |
C7 |
121.892 |
|
C6 |
C7 |
C8 |
121.892 |
|
C9 |
C10 |
C11 |
121.892 |
|
C10 |
C11 |
C12 |
121.892 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.370 |
|
C2 |
C9 |
H17 |
123.370 |
|
C3 |
C8 |
H16 |
123.370 |
|
C4 |
C12 |
H20 |
123.370 |
|
C5 |
C6 |
H14 |
118.995 |
|
C6 |
C5 |
H13 |
120.807 |
|
C6 |
C7 |
H15 |
119.113 |
|
C7 |
C6 |
H14 |
119.113 |
|
C7 |
C8 |
H16 |
120.807 |
|
C8 |
C7 |
H15 |
118.995 |
|
C9 |
C10 |
H18 |
118.995 |
|
C10 |
C9 |
H17 |
120.807 |
|
C10 |
C11 |
H19 |
119.113 |
|
C11 |
C10 |
H18 |
119.113 |
|
C11 |
C12 |
H20 |
120.807 |
|
C12 |
C11 |
H19 |
118.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.