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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
BLYP/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4572 |
-0.6250 |
|
-0.6250 |
1.4572 |
0.0000 |
| C2 |
0.0000 |
0.6929 |
-1.8621 |
|
-1.8621 |
0.6929 |
0.0000 |
| C3 |
0.0000 |
-0.6929 |
-1.8621 |
|
-1.8621 |
-0.6929 |
0.0000 |
| C4 |
0.0000 |
-1.4572 |
-0.6250 |
|
-0.6250 |
-1.4572 |
0.0000 |
| C5 |
0.0000 |
-0.6811 |
2.0616 |
|
2.0616 |
-0.6811 |
0.0000 |
| C6 |
0.0000 |
0.6811 |
2.0616 |
|
2.0616 |
0.6811 |
0.0000 |
| C7 |
0.0000 |
0.7218 |
0.5297 |
|
0.5297 |
0.7218 |
0.0000 |
| C8 |
0.0000 |
-0.7218 |
0.5297 |
|
0.5297 |
-0.7218 |
0.0000 |
| H9 |
0.0000 |
2.5507 |
-0.6535 |
|
-0.6535 |
2.5507 |
0.0000 |
| H10 |
0.0000 |
1.2373 |
-2.8106 |
|
-2.8106 |
1.2373 |
0.0000 |
| H11 |
0.0000 |
-1.2373 |
-2.8106 |
|
-2.8106 |
-1.2373 |
0.0000 |
| H12 |
0.0000 |
-2.5507 |
-0.6535 |
|
-0.6535 |
-2.5507 |
0.0000 |
| H13 |
0.0000 |
-1.4476 |
2.8386 |
|
2.8386 |
-1.4476 |
0.0000 |
| H14 |
0.0000 |
1.4476 |
2.8386 |
|
2.8386 |
1.4476 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4541 |
2.4806 |
2.9144 |
3.4337 |
2.7965 |
1.3690 |
2.4661 |
1.0939 |
2.1967 |
3.4695 |
4.0080 |
4.5204 |
3.4636 |
| C2 |
1.4541 |
|
1.3859 |
2.4806 |
4.1573 |
3.9237 |
2.3919 |
2.7788 |
2.2163 |
1.0937 |
2.1507 |
3.4615 |
5.1651 |
4.7608 |
| C3 |
2.4806 |
1.3859 |
|
1.4541 |
3.9237 |
4.1573 |
2.7788 |
2.3919 |
3.4615 |
2.1507 |
1.0937 |
2.2163 |
4.7608 |
5.1651 |
| C4 |
2.9144 |
2.4806 |
1.4541 |
| 2.7965 |
3.4337 |
2.4661 |
1.3690 |
4.0080 |
3.4695 |
2.1967 |
1.0939 |
3.4636 |
4.5204 |
| C5 |
3.4337 |
4.1573 |
3.9237 |
2.7965 |
|
1.3623 |
2.0773 |
1.5325 |
4.2210 |
5.2364 |
4.9039 |
3.2966 |
1.0914 |
2.2661 |
| C6 |
2.7965 |
3.9237 |
4.1573 |
3.4337 |
1.3623 |
|
1.5325 |
2.0773 |
3.2966 |
4.9039 |
5.2364 |
4.2210 |
2.2661 |
1.0914 |
| C7 |
1.3690 |
2.3919 |
2.7788 |
2.4661 |
2.0773 |
1.5325 |
|
1.4436 |
2.1783 |
3.3799 |
3.8725 |
3.4799 |
3.1681 |
2.4203 |
| C8 |
2.4661 |
2.7788 |
2.3919 |
1.3690 |
1.5325 |
2.0773 |
1.4436 |
| 3.4799 |
3.8725 |
3.3799 |
2.1783 |
2.4203 |
3.1681 |
| H9 |
1.0939 |
2.2163 |
3.4615 |
4.0080 |
4.2210 |
3.2966 |
2.1783 |
3.4799 |
| 2.5255 |
4.3592 |
5.1014 |
5.3086 |
3.6622 |
| H10 |
2.1967 |
1.0937 |
2.1507 |
3.4695 |
5.2364 |
4.9039 |
3.3799 |
3.8725 |
2.5255 |
| 2.4746 |
4.3592 |
6.2548 |
5.6531 |
| H11 |
3.4695 |
2.1507 |
1.0937 |
2.1967 |
4.9039 |
5.2364 |
3.8725 |
3.3799 |
4.3592 |
2.4746 |
| 2.5255 |
5.6531 |
6.2548 |
| H12 |
4.0080 |
3.4615 |
2.2163 |
1.0939 |
3.2966 |
4.2210 |
3.4799 |
2.1783 |
5.1014 |
4.3592 |
2.5255 |
| 3.6622 |
5.3086 |
| H13 |
4.5204 |
5.1651 |
4.7608 |
3.4636 |
1.0914 |
2.2661 |
3.1681 |
2.4203 |
5.3086 |
6.2548 |
5.6531 |
3.6622 |
| 2.8952 |
| H14 |
3.4636 |
4.7608 |
5.1651 |
4.5204 |
2.2661 |
1.0914 |
2.4203 |
3.1681 |
3.6622 |
5.6531 |
6.2548 |
5.3086 |
2.8952 |
|
Maximum atom distance is 6.2548Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.709 |
|
C1 |
C7 |
C6 |
149.027 |
|
C1 |
C7 |
N8 |
122.493 |
|
C2 |
C1 |
C7 |
115.798 |
|
C2 |
C3 |
C4 |
121.709 |
|
C3 |
C4 |
N8 |
115.798 |
|
C4 |
N8 |
C5 |
149.027 |
|
C4 |
N8 |
C7 |
122.493 |
|
C5 |
C6 |
C7 |
91.520 |
|
C5 |
N8 |
C7 |
88.480 |
|
C6 |
C5 |
N8 |
91.520 |
|
C6 |
C7 |
N8 |
88.480 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.440 |
|
C2 |
C1 |
H9 |
120.215 |
|
C2 |
C3 |
H11 |
119.851 |
|
C3 |
C2 |
H10 |
119.851 |
|
C3 |
C4 |
H12 |
120.215 |
|
C4 |
C3 |
H11 |
118.440 |
|
C5 |
C6 |
H14 |
134.610 |
|
C6 |
C5 |
H13 |
134.610 |
|
C7 |
C1 |
H9 |
123.987 |
|
C7 |
C6 |
H14 |
133.871 |
|
N8 |
C4 |
H12 |
123.987 |
|
N8 |
C5 |
H13 |
133.871 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.