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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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Geometry for C8H6 (benzocyclobutadiene)
1A1 C2V
1910171554
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H INChIKey=WHEATZOONURNGF-UHFFFAOYSA-N
LSDA/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4409 |
-0.6221 |
|
-0.6221 |
1.4409 |
0.0000 |
| C2 |
0.0000 |
0.6851 |
-1.8449 |
|
-1.8449 |
0.6851 |
0.0000 |
| C3 |
0.0000 |
-0.6851 |
-1.8449 |
|
-1.8449 |
-0.6851 |
0.0000 |
| C4 |
0.0000 |
-1.4409 |
-0.6221 |
|
-0.6221 |
-1.4409 |
0.0000 |
| C5 |
0.0000 |
-0.6795 |
2.0496 |
|
2.0496 |
-0.6795 |
0.0000 |
| C6 |
0.0000 |
0.6795 |
2.0496 |
|
2.0496 |
0.6795 |
0.0000 |
| C7 |
0.0000 |
0.7210 |
0.5234 |
|
0.5234 |
0.7210 |
0.0000 |
| C8 |
0.0000 |
-0.7210 |
0.5234 |
|
0.5234 |
-0.7210 |
0.0000 |
| H9 |
0.0000 |
2.5340 |
-0.6540 |
|
-0.6540 |
2.5340 |
0.0000 |
| H10 |
0.0000 |
1.2289 |
-2.7943 |
|
-2.7943 |
1.2289 |
0.0000 |
| H11 |
0.0000 |
-1.2289 |
-2.7943 |
|
-2.7943 |
-1.2289 |
0.0000 |
| H12 |
0.0000 |
-2.5340 |
-0.6540 |
|
-0.6540 |
-2.5340 |
0.0000 |
| H13 |
0.0000 |
-1.4542 |
2.8130 |
|
2.8130 |
-1.4542 |
0.0000 |
| H14 |
0.0000 |
1.4542 |
2.8130 |
|
2.8130 |
1.4542 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4376 |
2.4526 |
2.8819 |
3.4109 |
2.7781 |
1.3529 |
2.4467 |
1.0935 |
2.1825 |
3.4419 |
3.9750 |
4.4925 |
3.4352 |
| C2 |
1.4376 |
|
1.3702 |
2.4526 |
4.1267 |
3.8945 |
2.3686 |
2.7543 |
2.1993 |
1.0941 |
2.1365 |
3.4323 |
5.1258 |
4.7210 |
| C3 |
2.4526 |
1.3702 |
|
1.4376 |
3.8945 |
4.1267 |
2.7543 |
2.3686 |
3.4323 |
2.1365 |
1.0941 |
2.1993 |
4.7210 |
5.1258 |
| C4 |
2.8819 |
2.4526 |
1.4376 |
| 2.7781 |
3.4109 |
2.4467 |
1.3529 |
3.9750 |
3.4419 |
2.1825 |
1.0935 |
3.4352 |
4.4925 |
| C5 |
3.4109 |
4.1267 |
3.8945 |
2.7781 |
|
1.3591 |
2.0714 |
1.5268 |
4.1995 |
5.2063 |
4.8749 |
3.2785 |
1.0877 |
2.2663 |
| C6 |
2.7781 |
3.8945 |
4.1267 |
3.4109 |
1.3591 |
|
1.5268 |
2.0714 |
3.2785 |
4.8749 |
5.2063 |
4.1995 |
2.2663 |
1.0877 |
| C7 |
1.3529 |
2.3686 |
2.7543 |
2.4467 |
2.0714 |
1.5268 |
|
1.4421 |
2.1617 |
3.3563 |
3.8483 |
3.4614 |
3.1582 |
2.4042 |
| C8 |
2.4467 |
2.7543 |
2.3686 |
1.3529 |
1.5268 |
2.0714 |
1.4421 |
| 3.4614 |
3.8483 |
3.3563 |
2.1617 |
2.4042 |
3.1582 |
| H9 |
1.0935 |
2.1993 |
3.4323 |
3.9750 |
4.1995 |
3.2785 |
2.1617 |
3.4614 |
| 2.5068 |
4.3290 |
5.0680 |
5.2845 |
3.6313 |
| H10 |
2.1825 |
1.0941 |
2.1365 |
3.4419 |
5.2063 |
4.8749 |
3.3563 |
3.8483 |
2.5068 |
| 2.4578 |
4.3290 |
6.2162 |
5.6118 |
| H11 |
3.4419 |
2.1365 |
1.0941 |
2.1825 |
4.8749 |
5.2063 |
3.8483 |
3.3563 |
4.3290 |
2.4578 |
| 2.5068 |
5.6118 |
6.2162 |
| H12 |
3.9750 |
3.4323 |
2.1993 |
1.0935 |
3.2785 |
4.1995 |
3.4614 |
2.1617 |
5.0680 |
4.3290 |
2.5068 |
| 3.6313 |
5.2845 |
| H13 |
4.4925 |
5.1258 |
4.7210 |
3.4352 |
1.0877 |
2.2663 |
3.1582 |
2.4042 |
5.2845 |
6.2162 |
5.6118 |
3.6313 |
| 2.9085 |
| H14 |
3.4352 |
4.7210 |
5.1258 |
4.4925 |
2.2663 |
1.0877 |
2.4042 |
3.1582 |
3.6313 |
5.6118 |
6.2162 |
5.2845 |
2.9085 |
|
Maximum atom distance is 6.2162Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.721 |
|
C1 |
C7 |
C6 |
149.410 |
|
C1 |
C7 |
N8 |
122.148 |
|
C2 |
C1 |
C7 |
116.131 |
|
C2 |
C3 |
C4 |
121.721 |
|
C3 |
C4 |
N8 |
116.131 |
|
C4 |
N8 |
C5 |
149.410 |
|
C4 |
N8 |
C7 |
122.148 |
|
C5 |
C6 |
C7 |
91.558 |
|
C5 |
N8 |
C7 |
88.442 |
|
C6 |
C5 |
N8 |
91.558 |
|
C6 |
C7 |
N8 |
88.442 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.473 |
|
C2 |
C1 |
H9 |
120.049 |
|
C2 |
C3 |
H11 |
119.806 |
|
C3 |
C2 |
H10 |
119.806 |
|
C3 |
C4 |
H12 |
120.049 |
|
C4 |
C3 |
H11 |
118.473 |
|
C5 |
C6 |
H14 |
135.419 |
|
C6 |
C5 |
H13 |
135.419 |
|
C7 |
C1 |
H9 |
123.820 |
|
C7 |
C6 |
H14 |
133.024 |
|
N8 |
C4 |
H12 |
123.820 |
|
N8 |
C5 |
H13 |
133.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.