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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
HF/aug-cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7081 |
0.7551 |
|
0.7551 |
0.7081 |
-0.0000 |
| C2 |
0.0000 |
0.7081 |
-0.7551 |
|
-0.7551 |
0.7081 |
-0.0000 |
| C3 |
0.0000 |
-0.7081 |
0.7551 |
|
0.7551 |
-0.7081 |
0.0000 |
| C4 |
0.0000 |
-0.7081 |
-0.7551 |
|
-0.7551 |
-0.7081 |
0.0000 |
| C5 |
0.0000 |
1.4383 |
1.9034 |
|
1.9034 |
1.4383 |
-0.0000 |
| C6 |
0.0000 |
0.6885 |
3.1089 |
|
3.1089 |
0.6885 |
-0.0000 |
| C7 |
0.0000 |
-0.6885 |
3.1089 |
|
3.1089 |
-0.6885 |
0.0000 |
| C8 |
0.0000 |
-1.4383 |
1.9034 |
|
1.9034 |
-1.4383 |
0.0000 |
| C9 |
0.0000 |
1.4383 |
-1.9034 |
|
-1.9034 |
1.4383 |
-0.0000 |
| C10 |
0.0000 |
0.6885 |
-3.1089 |
|
-3.1089 |
0.6885 |
-0.0000 |
| C11 |
0.0000 |
-0.6885 |
-3.1089 |
|
-3.1089 |
-0.6885 |
0.0000 |
| C12 |
0.0000 |
-1.4383 |
-1.9034 |
|
-1.9034 |
-1.4383 |
0.0000 |
| H13 |
0.0000 |
2.5178 |
1.9243 |
|
1.9243 |
2.5178 |
-0.0000 |
| H14 |
0.0000 |
1.2131 |
4.0537 |
|
4.0537 |
1.2131 |
-0.0000 |
| H15 |
0.0000 |
-1.2131 |
4.0537 |
|
4.0537 |
-1.2131 |
0.0000 |
| H16 |
0.0000 |
-2.5178 |
1.9243 |
|
1.9243 |
-2.5178 |
0.0000 |
| H17 |
0.0000 |
2.5178 |
-1.9243 |
|
-1.9243 |
2.5178 |
-0.0000 |
| H18 |
0.0000 |
1.2131 |
-4.0537 |
|
-4.0537 |
1.2131 |
-0.0000 |
| H19 |
0.0000 |
-1.2131 |
-4.0537 |
|
-4.0537 |
-1.2131 |
0.0000 |
| H20 |
0.0000 |
-2.5178 |
-1.9243 |
|
-1.9243 |
-2.5178 |
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 |
|
1.5101 |
1.4163 |
2.0703 |
1.3608 |
2.3539 |
2.7370 |
2.4343 |
2.7569 |
3.8640 |
4.1086 |
3.4168 |
2.1545 |
3.3370 |
3.8173 |
3.4313 |
3.2332 |
4.8352 |
5.1783 |
4.1935 |
| C2 |
1.5101 |
| 2.0703 |
1.4163 |
2.7569 |
3.8640 |
4.1086 |
3.4168 |
1.3608 |
2.3539 |
2.7370 |
2.4343 |
3.2332 |
4.8352 |
5.1783 |
4.1935 |
2.1545 |
3.3370 |
3.8173 |
3.4313 |
| C3 |
1.4163 |
2.0703 |
|
1.5101 |
2.4343 |
2.7370 |
2.3539 |
1.3608 |
3.4168 |
4.1086 |
3.8640 |
2.7569 |
3.4313 |
3.8173 |
3.3370 |
2.1545 |
4.1935 |
5.1783 |
4.8352 |
3.2332 |
| C4 |
2.0703 |
1.4163 |
1.5101 |
| 3.4168 |
4.1086 |
3.8640 |
2.7569 |
2.4343 |
2.7370 |
2.3539 |
1.3608 |
4.1935 |
5.1783 |
4.8352 |
3.2332 |
3.4313 |
3.8173 |
3.3370 |
2.1545 |
| C5 |
1.3608 |
2.7569 |
2.4343 |
3.4168 |
|
1.4196 |
2.4447 |
2.8766 |
3.8068 |
5.0681 |
5.4449 |
4.7715 |
1.0797 |
2.1620 |
3.4137 |
3.9562 |
3.9770 |
5.9614 |
6.5205 |
5.5047 |
| C6 |
2.3539 |
3.8640 |
2.7370 |
4.1086 |
1.4196 |
|
1.3770 |
2.4447 |
5.0681 |
6.2178 |
6.3684 |
5.4449 |
2.1794 |
1.0807 |
2.1234 |
3.4181 |
5.3553 |
7.1817 |
7.4107 |
5.9677 |
| C7 |
2.7370 |
4.1086 |
2.3539 |
3.8640 |
2.4447 |
1.3770 |
|
1.4196 |
5.4449 |
6.3684 |
6.2178 |
5.0681 |
3.4181 |
2.1234 |
1.0807 |
2.1794 |
5.9677 |
7.4107 |
7.1817 |
5.3553 |
| C8 |
2.4343 |
3.4168 |
1.3608 |
2.7569 |
2.8766 |
2.4447 |
1.4196 |
| 4.7715 |
5.4449 |
5.0681 |
3.8068 |
3.9562 |
3.4137 |
2.1620 |
1.0797 |
5.5047 |
6.5205 |
5.9614 |
3.9770 |
| C9 |
2.7569 |
1.3608 |
3.4168 |
2.4343 |
3.8068 |
5.0681 |
5.4449 |
4.7715 |
|
1.4196 |
2.4447 |
2.8766 |
3.9770 |
5.9614 |
6.5205 |
5.5047 |
1.0797 |
2.1620 |
3.4137 |
3.9562 |
| C10 |
3.8640 |
2.3539 |
4.1086 |
2.7370 |
5.0681 |
6.2178 |
6.3684 |
5.4449 |
1.4196 |
|
1.3770 |
2.4447 |
5.3553 |
7.1817 |
7.4107 |
5.9677 |
2.1794 |
1.0807 |
2.1234 |
3.4181 |
| C11 |
4.1086 |
2.7370 |
3.8640 |
2.3539 |
5.4449 |
6.3684 |
6.2178 |
5.0681 |
2.4447 |
1.3770 |
|
1.4196 |
5.9677 |
7.4107 |
7.1817 |
5.3553 |
3.4181 |
2.1234 |
1.0807 |
2.1794 |
| C12 |
3.4168 |
2.4343 |
2.7569 |
1.3608 |
4.7715 |
5.4449 |
5.0681 |
3.8068 |
2.8766 |
2.4447 |
1.4196 |
| 5.5047 |
6.5205 |
5.9614 |
3.9770 |
3.9562 |
3.4137 |
2.1620 |
1.0797 |
| H13 |
2.1545 |
3.2332 |
3.4313 |
4.1935 |
1.0797 |
2.1794 |
3.4181 |
3.9562 |
3.9770 |
5.3553 |
5.9677 |
5.5047 |
| 2.4973 |
4.2958 |
5.0356 |
3.8486 |
6.1187 |
7.0467 |
6.3379 |
| H14 |
3.3370 |
4.8352 |
3.8173 |
5.1783 |
2.1620 |
1.0807 |
2.1234 |
3.4137 |
5.9614 |
7.1817 |
7.4107 |
6.5205 |
2.4973 |
| 2.4262 |
4.2958 |
6.1187 |
8.1074 |
8.4626 |
7.0467 |
| H15 |
3.8173 |
5.1783 |
3.3370 |
4.8352 |
3.4137 |
2.1234 |
1.0807 |
2.1620 |
6.5205 |
7.4107 |
7.1817 |
5.9614 |
4.2958 |
2.4262 |
| 2.4973 |
7.0467 |
8.4626 |
8.1074 |
6.1187 |
| H16 |
3.4313 |
4.1935 |
2.1545 |
3.2332 |
3.9562 |
3.4181 |
2.1794 |
1.0797 |
5.5047 |
5.9677 |
5.3553 |
3.9770 |
5.0356 |
4.2958 |
2.4973 |
| 6.3379 |
7.0467 |
6.1187 |
3.8486 |
| H17 |
3.2332 |
2.1545 |
4.1935 |
3.4313 |
3.9770 |
5.3553 |
5.9677 |
5.5047 |
1.0797 |
2.1794 |
3.4181 |
3.9562 |
3.8486 |
6.1187 |
7.0467 |
6.3379 |
| 2.4973 |
4.2958 |
5.0356 |
| H18 |
4.8352 |
3.3370 |
5.1783 |
3.8173 |
5.9614 |
7.1817 |
7.4107 |
6.5205 |
2.1620 |
1.0807 |
2.1234 |
3.4137 |
6.1187 |
8.1074 |
8.4626 |
7.0467 |
2.4973 |
| 2.4262 |
4.2958 |
| H19 |
5.1783 |
3.8173 |
4.8352 |
3.3370 |
6.5205 |
7.4107 |
7.1817 |
5.9614 |
3.4137 |
2.1234 |
1.0807 |
2.1620 |
7.0467 |
8.4626 |
8.1074 |
6.1187 |
4.2958 |
2.4262 |
| 2.4973 |
| H20 |
4.1935 |
3.4313 |
3.2332 |
2.1545 |
5.5047 |
5.9677 |
5.3553 |
3.9770 |
3.9562 |
3.4181 |
2.1794 |
1.0797 |
6.3379 |
7.0467 |
6.1187 |
3.8486 |
5.0356 |
4.2958 |
2.4973 |
|
Maximum atom distance is 8.4626Å
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 |
147.551 |
|
C1 |
C3 |
C4 |
90.000 |
|
C1 |
C3 |
C8 |
122.449 |
|
C1 |
C5 |
C6 |
115.670 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C1 |
C5 |
147.551 |
|
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C12 |
122.449 |
|
C2 |
C9 |
C10 |
115.670 |
|
C3 |
C1 |
C5 |
122.449 |
|
C3 |
C4 |
C12 |
147.551 |
|
C3 |
C8 |
C7 |
115.670 |
|
C4 |
C2 |
C9 |
122.449 |
|
C4 |
C3 |
C8 |
147.551 |
|
C4 |
C12 |
C11 |
115.670 |
|
C5 |
C6 |
C7 |
121.881 |
|
C6 |
C7 |
C8 |
121.881 |
|
C9 |
C10 |
C11 |
121.881 |
|
C10 |
C11 |
C12 |
121.881 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H13 |
123.557 |
|
C2 |
C9 |
H17 |
123.557 |
|
C3 |
C8 |
H16 |
123.557 |
|
C4 |
C12 |
H20 |
123.557 |
|
C5 |
C6 |
H14 |
119.078 |
|
C6 |
C5 |
H13 |
120.773 |
|
C6 |
C7 |
H15 |
119.040 |
|
C7 |
C6 |
H14 |
119.040 |
|
C7 |
C8 |
H16 |
120.773 |
|
C8 |
C7 |
H15 |
119.078 |
|
C9 |
C10 |
H18 |
119.078 |
|
C10 |
C9 |
H17 |
120.773 |
|
C10 |
C11 |
H19 |
119.040 |
|
C11 |
C10 |
H18 |
119.040 |
|
C11 |
C12 |
H20 |
120.773 |
|
C12 |
C11 |
H19 |
119.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.