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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
CCD/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4556 |
-0.6236 |
|
-0.6236 |
1.4556 |
0.0000 |
| C2 |
0.0000 |
0.6906 |
-1.8616 |
|
-1.8616 |
0.6906 |
0.0000 |
| C3 |
0.0000 |
-0.6906 |
-1.8616 |
|
-1.8616 |
-0.6906 |
0.0000 |
| C4 |
0.0000 |
-1.4556 |
-0.6236 |
|
-0.6236 |
-1.4556 |
0.0000 |
| C5 |
0.0000 |
-0.6824 |
2.0607 |
|
2.0607 |
-0.6824 |
0.0000 |
| C6 |
0.0000 |
0.6824 |
2.0607 |
|
2.0607 |
0.6824 |
0.0000 |
| C7 |
0.0000 |
0.7242 |
0.5302 |
|
0.5302 |
0.7242 |
0.0000 |
| C8 |
0.0000 |
-0.7242 |
0.5302 |
|
0.5302 |
-0.7242 |
0.0000 |
| H9 |
0.0000 |
2.5511 |
-0.6521 |
|
-0.6521 |
2.5511 |
0.0000 |
| H10 |
0.0000 |
1.2320 |
-2.8142 |
|
-2.8142 |
1.2320 |
0.0000 |
| H11 |
0.0000 |
-1.2320 |
-2.8142 |
|
-2.8142 |
-1.2320 |
0.0000 |
| H12 |
0.0000 |
-2.5511 |
-0.6521 |
|
-0.6521 |
-2.5511 |
0.0000 |
| H13 |
0.0000 |
-1.4592 |
2.8316 |
|
2.8316 |
-1.4592 |
0.0000 |
| H14 |
0.0000 |
1.4592 |
2.8316 |
|
2.8316 |
1.4592 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4553 |
2.4777 |
2.9113 |
3.4318 |
2.7935 |
1.3661 |
2.4664 |
1.0958 |
2.2020 |
3.4673 |
4.0069 |
4.5205 |
3.4552 |
| C2 |
1.4553 |
|
1.3811 |
2.4777 |
4.1557 |
3.9223 |
2.3921 |
2.7789 |
2.2191 |
1.0958 |
2.1456 |
3.4599 |
5.1621 |
4.7557 |
| C3 |
2.4777 |
1.3811 |
|
1.4553 |
3.9223 |
4.1557 |
2.7789 |
2.3921 |
3.4599 |
2.1456 |
1.0958 |
2.2191 |
4.7557 |
5.1621 |
| C4 |
2.9113 |
2.4777 |
1.4553 |
| 2.7935 |
3.4318 |
2.4664 |
1.3661 |
4.0069 |
3.4673 |
2.2020 |
1.0958 |
3.4552 |
4.5205 |
| C5 |
3.4318 |
4.1557 |
3.9223 |
2.7935 |
|
1.3648 |
2.0787 |
1.5311 |
4.2208 |
5.2374 |
4.9059 |
3.2942 |
1.0944 |
2.2761 |
| C6 |
2.7935 |
3.9223 |
4.1557 |
3.4318 |
1.3648 |
|
1.5311 |
2.0787 |
3.2942 |
4.9059 |
5.2374 |
4.2208 |
2.2761 |
1.0944 |
| C7 |
1.3661 |
2.3921 |
2.7789 |
2.4664 |
2.0787 |
1.5311 |
|
1.4484 |
2.1761 |
3.3828 |
3.8746 |
3.4822 |
3.1723 |
2.4159 |
| C8 |
2.4664 |
2.7789 |
2.3921 |
1.3661 |
1.5311 |
2.0787 |
1.4484 |
| 3.4822 |
3.8746 |
3.3828 |
2.1761 |
2.4159 |
3.1723 |
| H9 |
1.0958 |
2.2191 |
3.4599 |
4.0069 |
4.2208 |
3.2942 |
2.1761 |
3.4822 |
| 2.5327 |
4.3574 |
5.1022 |
5.3121 |
3.6509 |
| H10 |
2.2020 |
1.0958 |
2.1456 |
3.4673 |
5.2374 |
4.9059 |
3.3828 |
3.8746 |
2.5327 |
| 2.4640 |
4.3574 |
6.2545 |
5.6504 |
| H11 |
3.4673 |
2.1456 |
1.0958 |
2.2020 |
4.9059 |
5.2374 |
3.8746 |
3.3828 |
4.3574 |
2.4640 |
| 2.5327 |
5.6504 |
6.2545 |
| H12 |
4.0069 |
3.4599 |
2.2191 |
1.0958 |
3.2942 |
4.2208 |
3.4822 |
2.1761 |
5.1022 |
4.3574 |
2.5327 |
| 3.6509 |
5.3121 |
| H13 |
4.5205 |
5.1621 |
4.7557 |
3.4552 |
1.0944 |
2.2761 |
3.1723 |
2.4159 |
5.3121 |
6.2545 |
5.6504 |
3.6509 |
| 2.9183 |
| H14 |
3.4552 |
4.7557 |
5.1621 |
4.5205 |
2.2761 |
1.0944 |
2.4159 |
3.1723 |
3.6509 |
5.6504 |
6.2545 |
5.3121 |
2.9183 |
|
Maximum atom distance is 6.2545Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.717 |
|
C1 |
C7 |
C6 |
149.192 |
|
C1 |
C7 |
N8 |
122.372 |
|
C2 |
C1 |
C7 |
115.912 |
|
C2 |
C3 |
C4 |
121.717 |
|
C3 |
C4 |
N8 |
115.912 |
|
C4 |
N8 |
C5 |
149.192 |
|
C4 |
N8 |
C7 |
122.372 |
|
C5 |
C6 |
C7 |
91.564 |
|
C5 |
N8 |
C7 |
88.436 |
|
C6 |
C5 |
N8 |
91.564 |
|
C6 |
C7 |
N8 |
88.436 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.671 |
|
C2 |
C1 |
H9 |
120.225 |
|
C2 |
C3 |
H11 |
119.613 |
|
C3 |
C2 |
H10 |
119.613 |
|
C3 |
C4 |
H12 |
120.225 |
|
C4 |
C3 |
H11 |
118.671 |
|
C5 |
C6 |
H14 |
135.216 |
|
C6 |
C5 |
H13 |
135.216 |
|
C7 |
C1 |
H9 |
123.863 |
|
C7 |
C6 |
H14 |
133.220 |
|
N8 |
C4 |
H12 |
123.863 |
|
N8 |
C5 |
H13 |
133.220 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.