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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
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4329 |
-0.6124 |
|
-0.6124 |
1.4329 |
0.0000 |
| C2 |
0.0000 |
0.6784 |
-1.8350 |
|
-1.8350 |
0.6784 |
0.0000 |
| C3 |
0.0000 |
-0.6784 |
-1.8350 |
|
-1.8350 |
-0.6784 |
0.0000 |
| C4 |
0.0000 |
-1.4329 |
-0.6124 |
|
-0.6124 |
-1.4329 |
0.0000 |
| C5 |
0.0000 |
-0.6667 |
2.0309 |
|
2.0309 |
-0.6667 |
0.0000 |
| C6 |
0.0000 |
0.6667 |
2.0309 |
|
2.0309 |
0.6667 |
0.0000 |
| C7 |
0.0000 |
0.7116 |
0.5199 |
|
0.5199 |
0.7116 |
0.0000 |
| C8 |
0.0000 |
-0.7116 |
0.5199 |
|
0.5199 |
-0.7116 |
0.0000 |
| H9 |
0.0000 |
2.5109 |
-0.6390 |
|
-0.6390 |
2.5109 |
0.0000 |
| H10 |
0.0000 |
1.2113 |
-2.7720 |
|
-2.7720 |
1.2113 |
0.0000 |
| H11 |
0.0000 |
-1.2113 |
-2.7720 |
|
-2.7720 |
-1.2113 |
0.0000 |
| H12 |
0.0000 |
-2.5109 |
-0.6390 |
|
-0.6390 |
-2.5109 |
0.0000 |
| H13 |
0.0000 |
-1.4283 |
2.7909 |
|
2.7909 |
-1.4283 |
0.0000 |
| H14 |
0.0000 |
1.4283 |
2.7909 |
|
2.7909 |
1.4283 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4366 |
2.4397 |
2.8658 |
3.3757 |
2.7522 |
1.3426 |
2.4250 |
1.0784 |
2.1709 |
3.4140 |
3.9439 |
4.4462 |
3.4033 |
| C2 |
1.4366 |
|
1.3567 |
2.4397 |
4.0932 |
3.8659 |
2.3551 |
2.7345 |
2.1883 |
1.0780 |
2.1092 |
3.4062 |
5.0829 |
4.6862 |
| C3 |
2.4397 |
1.3567 |
|
1.4366 |
3.8659 |
4.0932 |
2.7345 |
2.3551 |
3.4062 |
2.1092 |
1.0780 |
2.1883 |
4.6862 |
5.0829 |
| C4 |
2.8658 |
2.4397 |
1.4366 |
| 2.7522 |
3.3757 |
2.4250 |
1.3426 |
3.9439 |
3.4140 |
2.1709 |
1.0784 |
3.4033 |
4.4462 |
| C5 |
3.3757 |
4.0932 |
3.8659 |
2.7522 |
|
1.3334 |
2.0452 |
1.5117 |
4.1504 |
5.1570 |
4.8337 |
3.2450 |
1.0759 |
2.2285 |
| C6 |
2.7522 |
3.8659 |
4.0932 |
3.3757 |
1.3334 |
|
1.5117 |
2.0452 |
3.2450 |
4.8337 |
5.1570 |
4.1504 |
2.2285 |
1.0759 |
| C7 |
1.3426 |
2.3551 |
2.7345 |
2.4250 |
2.0452 |
1.5117 |
|
1.4231 |
2.1403 |
3.3296 |
3.8124 |
3.4246 |
3.1203 |
2.3814 |
| C8 |
2.4250 |
2.7345 |
2.3551 |
1.3426 |
1.5117 |
2.0452 |
1.4231 |
| 3.4246 |
3.8124 |
3.3296 |
2.1403 |
2.3814 |
3.1203 |
| H9 |
1.0784 |
2.1883 |
3.4062 |
3.9439 |
4.1504 |
3.2450 |
2.1403 |
3.4246 |
| 2.4977 |
4.2901 |
5.0219 |
5.2232 |
3.5967 |
| H10 |
2.1709 |
1.0780 |
2.1092 |
3.4140 |
5.1570 |
4.8337 |
3.3296 |
3.8124 |
2.4977 |
| 2.4226 |
4.2901 |
6.1573 |
5.5671 |
| H11 |
3.4140 |
2.1092 |
1.0780 |
2.1709 |
4.8337 |
5.1570 |
3.8124 |
3.3296 |
4.2901 |
2.4226 |
| 2.4977 |
5.5671 |
6.1573 |
| H12 |
3.9439 |
3.4062 |
2.1883 |
1.0784 |
3.2450 |
4.1504 |
3.4246 |
2.1403 |
5.0219 |
4.2901 |
2.4977 |
| 3.5967 |
5.2232 |
| H13 |
4.4462 |
5.0829 |
4.6862 |
3.4033 |
1.0759 |
2.2285 |
3.1203 |
2.3814 |
5.2232 |
6.1573 |
5.5671 |
3.5967 |
| 2.8565 |
| H14 |
3.4033 |
4.6862 |
5.0829 |
4.4462 |
2.2285 |
1.0759 |
2.3814 |
3.1203 |
3.5967 |
5.5671 |
6.1573 |
5.2232 |
2.8565 |
|
Maximum atom distance is 6.1573Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.682 |
|
C1 |
C7 |
C6 |
149.203 |
|
C1 |
C7 |
N8 |
122.498 |
|
C2 |
C1 |
C7 |
115.820 |
|
C2 |
C3 |
C4 |
121.682 |
|
C3 |
C4 |
N8 |
115.820 |
|
C4 |
N8 |
C5 |
149.203 |
|
C4 |
N8 |
C7 |
122.498 |
|
C5 |
C6 |
C7 |
91.701 |
|
C5 |
N8 |
C7 |
88.299 |
|
C6 |
C5 |
N8 |
91.701 |
|
C6 |
C7 |
N8 |
88.299 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.688 |
|
C2 |
C1 |
H9 |
120.268 |
|
C2 |
C3 |
H11 |
119.630 |
|
C3 |
C2 |
H10 |
119.630 |
|
C3 |
C4 |
H12 |
120.268 |
|
C4 |
C3 |
H11 |
118.688 |
|
C5 |
C6 |
H14 |
135.061 |
|
C6 |
C5 |
H13 |
135.061 |
|
C7 |
C1 |
H9 |
123.911 |
|
C7 |
C6 |
H14 |
133.239 |
|
N8 |
C4 |
H12 |
123.911 |
|
N8 |
C5 |
H13 |
133.239 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.