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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
MP2/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.4486 |
-0.6240 |
|
-0.6240 |
1.4486 |
0.0000 |
C2 |
0.0000 |
0.6911 |
-1.8409 |
|
-1.8409 |
0.6911 |
0.0000 |
C3 |
0.0000 |
-0.6911 |
-1.8409 |
|
-1.8409 |
-0.6911 |
0.0000 |
C4 |
0.0000 |
-1.4486 |
-0.6240 |
|
-0.6240 |
-1.4486 |
0.0000 |
C5 |
0.0000 |
-0.6791 |
2.0434 |
|
2.0434 |
-0.6791 |
0.0000 |
C6 |
0.0000 |
0.6791 |
2.0434 |
|
2.0434 |
0.6791 |
0.0000 |
C7 |
0.0000 |
0.7143 |
0.5251 |
|
0.5251 |
0.7143 |
0.0000 |
C8 |
0.0000 |
-0.7143 |
0.5251 |
|
0.5251 |
-0.7143 |
0.0000 |
H9 |
0.0000 |
2.5362 |
-0.6515 |
|
-0.6515 |
2.5362 |
0.0000 |
H10 |
0.0000 |
1.2279 |
-2.7865 |
|
-2.7865 |
1.2279 |
0.0000 |
H11 |
0.0000 |
-1.2279 |
-2.7865 |
|
-2.7865 |
-1.2279 |
0.0000 |
H12 |
0.0000 |
-2.5362 |
-0.6515 |
|
-0.6515 |
-2.5362 |
0.0000 |
H13 |
0.0000 |
-1.4404 |
2.8168 |
|
2.8168 |
-1.4404 |
0.0000 |
H14 |
0.0000 |
1.4404 |
2.8168 |
|
2.8168 |
1.4404 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4334 |
2.4615 |
2.8972 |
3.4121 |
2.7762 |
1.3637 |
2.4492 |
1.0879 |
2.1737 |
3.4409 |
3.9848 |
4.4928 |
3.4408 |
C2 |
1.4334 |
|
1.3822 |
2.4615 |
4.1190 |
3.8844 |
2.3662 |
2.7520 |
2.1952 |
1.0873 |
2.1393 |
3.4395 |
5.1223 |
4.7176 |
C3 |
2.4615 |
1.3822 |
|
1.4334 |
3.8844 |
4.1190 |
2.7520 |
2.3662 |
3.4395 |
2.1393 |
1.0873 |
2.1952 |
4.7176 |
5.1223 |
C4 |
2.8972 |
2.4615 |
1.4334 |
| 2.7762 |
3.4121 |
2.4492 |
1.3637 |
3.9848 |
3.4409 |
2.1737 |
1.0879 |
3.4408 |
4.4928 |
C5 |
3.4121 |
4.1190 |
3.8844 |
2.7762 |
|
1.3583 |
2.0608 |
1.5187 |
4.1953 |
5.1928 |
4.8610 |
3.2728 |
1.0851 |
2.2562 |
C6 |
2.7762 |
3.8844 |
4.1190 |
3.4121 |
1.3583 |
|
1.5187 |
2.0608 |
3.2728 |
4.8610 |
5.1928 |
4.1953 |
2.2562 |
1.0851 |
C7 |
1.3637 |
2.3662 |
2.7520 |
2.4492 |
2.0608 |
1.5187 |
|
1.4285 |
2.1688 |
3.3512 |
3.8391 |
3.4568 |
3.1455 |
2.4040 |
C8 |
2.4492 |
2.7520 |
2.3662 |
1.3637 |
1.5187 |
2.0608 |
1.4285 |
| 3.4568 |
3.8391 |
3.3512 |
2.1688 |
2.4040 |
3.1455 |
H9 |
1.0879 |
2.1952 |
3.4395 |
3.9848 |
4.1953 |
3.2728 |
2.1688 |
3.4568 |
| 2.5039 |
4.3274 |
5.0723 |
5.2765 |
3.6373 |
H10 |
2.1737 |
1.0873 |
2.1393 |
3.4409 |
5.1928 |
4.8610 |
3.3512 |
3.8391 |
2.5039 |
| 2.4558 |
4.3274 |
6.2062 |
5.6073 |
H11 |
3.4409 |
2.1393 |
1.0873 |
2.1737 |
4.8610 |
5.1928 |
3.8391 |
3.3512 |
4.3274 |
2.4558 |
| 2.5039 |
5.6073 |
6.2062 |
H12 |
3.9848 |
3.4395 |
2.1952 |
1.0879 |
3.2728 |
4.1953 |
3.4568 |
2.1688 |
5.0723 |
4.3274 |
2.5039 |
| 3.6373 |
5.2765 |
H13 |
4.4928 |
5.1223 |
4.7176 |
3.4408 |
1.0851 |
2.2562 |
3.1455 |
2.4040 |
5.2765 |
6.2062 |
5.6073 |
3.6373 |
| 2.8808 |
H14 |
3.4408 |
4.7176 |
5.1223 |
4.4928 |
2.2562 |
1.0851 |
2.4040 |
3.1455 |
3.6373 |
5.6073 |
6.2062 |
5.2765 |
2.8808 |
|
Maximum atom distance is 6.2062Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
121.900 |
|
C1 |
C7 |
C6 |
148.745 |
C1 |
C7 |
N8 |
122.579 |
|
C2 |
C1 |
C7 |
115.520 |
C2 |
C3 |
C4 |
121.900 |
|
C3 |
C4 |
N8 |
115.520 |
C4 |
N8 |
C5 |
148.745 |
|
C4 |
N8 |
C7 |
122.579 |
C5 |
C6 |
C7 |
91.325 |
|
C5 |
N8 |
C7 |
88.675 |
C6 |
C5 |
N8 |
91.325 |
|
C6 |
C7 |
N8 |
88.675 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.516 |
|
C2 |
C1 |
H9 |
120.453 |
C2 |
C3 |
H11 |
119.583 |
|
C3 |
C2 |
H10 |
119.583 |
C3 |
C4 |
H12 |
120.453 |
|
C4 |
C3 |
H11 |
118.516 |
C5 |
C6 |
H14 |
134.548 |
|
C6 |
C5 |
H13 |
134.548 |
C7 |
C1 |
H9 |
124.027 |
|
C7 |
C6 |
H14 |
134.128 |
N8 |
C4 |
H12 |
124.027 |
|
N8 |
C5 |
H13 |
134.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.