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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
B97D3/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4453 |
-0.6259 |
|
-0.6259 |
1.4453 |
-0.0000 |
| C2 |
0.0000 |
0.6895 |
-1.8473 |
|
-1.8473 |
0.6895 |
-0.0000 |
| C3 |
0.0000 |
-0.6895 |
-1.8473 |
|
-1.8473 |
-0.6895 |
0.0000 |
| C4 |
0.0000 |
-1.4453 |
-0.6259 |
|
-0.6259 |
-1.4453 |
0.0000 |
| C5 |
0.0000 |
-0.6785 |
2.0517 |
|
2.0517 |
-0.6785 |
0.0000 |
| C6 |
0.0000 |
0.6785 |
2.0517 |
|
2.0517 |
0.6785 |
-0.0000 |
| C7 |
0.0000 |
0.7136 |
0.5235 |
|
0.5235 |
0.7136 |
-0.0000 |
| C8 |
0.0000 |
-0.7136 |
0.5235 |
|
0.5235 |
-0.7136 |
0.0000 |
| H9 |
0.0000 |
2.5311 |
-0.6478 |
|
-0.6478 |
2.5311 |
-0.0000 |
| H10 |
0.0000 |
1.2228 |
-2.7935 |
|
-2.7935 |
1.2228 |
-0.0000 |
| H11 |
0.0000 |
-1.2228 |
-2.7935 |
|
-2.7935 |
-1.2228 |
0.0000 |
| H12 |
0.0000 |
-2.5311 |
-0.6478 |
|
-0.6478 |
-2.5311 |
0.0000 |
| H13 |
0.0000 |
-1.4328 |
2.8298 |
|
2.8298 |
-1.4328 |
0.0000 |
| H14 |
0.0000 |
1.4328 |
2.8298 |
|
2.8298 |
1.4328 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4362 |
2.4595 |
2.8905 |
3.4176 |
2.7853 |
1.3625 |
2.4458 |
1.0861 |
2.1789 |
3.4376 |
3.9764 |
4.4973 |
3.4558 |
| C2 |
1.4362 |
|
1.3791 |
2.4595 |
4.1320 |
3.8990 |
2.3709 |
2.7549 |
2.1978 |
1.0861 |
2.1337 |
3.4368 |
5.1361 |
4.7358 |
| C3 |
2.4595 |
1.3791 |
|
1.4362 |
3.8990 |
4.1320 |
2.7549 |
2.3709 |
3.4368 |
2.1337 |
1.0861 |
2.1978 |
4.7358 |
5.1361 |
| C4 |
2.8905 |
2.4595 |
1.4362 |
| 2.7853 |
3.4176 |
2.4458 |
1.3625 |
3.9764 |
3.4376 |
2.1789 |
1.0861 |
3.4558 |
4.4973 |
| C5 |
3.4176 |
4.1320 |
3.8990 |
2.7853 |
|
1.3570 |
2.0672 |
1.5286 |
4.1939 |
5.2049 |
4.8757 |
3.2741 |
1.0837 |
2.2501 |
| C6 |
2.7853 |
3.8990 |
4.1320 |
3.4176 |
1.3570 |
|
1.5286 |
2.0672 |
3.2741 |
4.8757 |
5.2049 |
4.1939 |
2.2501 |
1.0837 |
| C7 |
1.3625 |
2.3709 |
2.7549 |
2.4458 |
2.0672 |
1.5286 |
|
1.4272 |
2.1622 |
3.3558 |
3.8408 |
3.4496 |
3.1506 |
2.4159 |
| C8 |
2.4458 |
2.7549 |
2.3709 |
1.3625 |
1.5286 |
2.0672 |
1.4272 |
| 3.4496 |
3.8408 |
3.3558 |
2.1622 |
2.4159 |
3.1506 |
| H9 |
1.0861 |
2.1978 |
3.4368 |
3.9764 |
4.1939 |
3.2741 |
2.1622 |
3.4496 |
| 2.5131 |
4.3239 |
5.0622 |
5.2732 |
3.6469 |
| H10 |
2.1789 |
1.0861 |
2.1337 |
3.4376 |
5.2049 |
4.8757 |
3.3558 |
3.8408 |
2.5131 |
| 2.4457 |
4.3239 |
6.2188 |
5.6272 |
| H11 |
3.4376 |
2.1337 |
1.0861 |
2.1789 |
4.8757 |
5.2049 |
3.8408 |
3.3558 |
4.3239 |
2.4457 |
| 2.5131 |
5.6272 |
6.2188 |
| H12 |
3.9764 |
3.4368 |
2.1978 |
1.0861 |
3.2741 |
4.1939 |
3.4496 |
2.1622 |
5.0622 |
4.3239 |
2.5131 |
| 3.6469 |
5.2732 |
| H13 |
4.4973 |
5.1361 |
4.7358 |
3.4558 |
1.0837 |
2.2501 |
3.1506 |
2.4159 |
5.2732 |
6.2188 |
5.6272 |
3.6469 |
| 2.8656 |
| H14 |
3.4558 |
4.7358 |
5.1361 |
4.4973 |
2.2501 |
1.0837 |
2.4159 |
3.1506 |
3.6469 |
5.6272 |
6.2188 |
5.2732 |
2.8656 |
|
Maximum atom distance is 6.2188Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.731 |
|
C1 |
C7 |
C6 |
148.852 |
|
C1 |
C7 |
N8 |
122.453 |
|
C2 |
C1 |
C7 |
115.815 |
|
C2 |
C3 |
C4 |
121.731 |
|
C3 |
C4 |
N8 |
115.815 |
|
C4 |
N8 |
C5 |
148.852 |
|
C4 |
N8 |
C7 |
122.453 |
|
C5 |
C6 |
C7 |
91.306 |
|
C5 |
N8 |
C7 |
88.694 |
|
C6 |
C5 |
N8 |
91.306 |
|
C6 |
C7 |
N8 |
88.694 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.875 |
|
C2 |
C1 |
H9 |
120.521 |
|
C2 |
C3 |
H11 |
119.393 |
|
C3 |
C2 |
H10 |
119.393 |
|
C3 |
C4 |
H12 |
120.521 |
|
C4 |
C3 |
H11 |
118.875 |
|
C5 |
C6 |
H14 |
134.250 |
|
C6 |
C5 |
H13 |
134.250 |
|
C7 |
C1 |
H9 |
123.664 |
|
C7 |
C6 |
H14 |
134.444 |
|
N8 |
C4 |
H12 |
123.664 |
|
N8 |
C5 |
H13 |
134.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.