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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/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4454 |
-0.6259 |
|
-0.6259 |
1.4454 |
0.0000 |
| C2 |
0.0000 |
0.6898 |
-1.8473 |
|
-1.8473 |
0.6898 |
0.0000 |
| C3 |
0.0000 |
-0.6898 |
-1.8473 |
|
-1.8473 |
-0.6898 |
0.0000 |
| C4 |
0.0000 |
-1.4454 |
-0.6259 |
|
-0.6259 |
-1.4454 |
0.0000 |
| C5 |
0.0000 |
-0.6787 |
2.0515 |
|
2.0515 |
-0.6787 |
0.0000 |
| C6 |
0.0000 |
0.6787 |
2.0515 |
|
2.0515 |
0.6787 |
0.0000 |
| C7 |
0.0000 |
0.7135 |
0.5236 |
|
0.5236 |
0.7135 |
0.0000 |
| C8 |
0.0000 |
-0.7135 |
0.5236 |
|
0.5236 |
-0.7135 |
0.0000 |
| H9 |
0.0000 |
2.5312 |
-0.6478 |
|
-0.6478 |
2.5312 |
0.0000 |
| H10 |
0.0000 |
1.2227 |
-2.7936 |
|
-2.7936 |
1.2227 |
0.0000 |
| H11 |
0.0000 |
-1.2227 |
-2.7936 |
|
-2.7936 |
-1.2227 |
0.0000 |
| H12 |
0.0000 |
-2.5312 |
-0.6478 |
|
-0.6478 |
-2.5312 |
0.0000 |
| H13 |
0.0000 |
-1.4328 |
2.8299 |
|
2.8299 |
-1.4328 |
0.0000 |
| H14 |
0.0000 |
1.4328 |
2.8299 |
|
2.8299 |
1.4328 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4363 |
2.4599 |
2.8909 |
3.4176 |
2.7850 |
1.3627 |
2.4459 |
1.0860 |
2.1791 |
3.4377 |
3.9767 |
4.4974 |
3.4558 |
| C2 |
1.4363 |
|
1.3795 |
2.4599 |
4.1319 |
3.8988 |
2.3710 |
2.7550 |
2.1977 |
1.0860 |
2.1337 |
3.4371 |
5.1362 |
4.7358 |
| C3 |
2.4599 |
1.3795 |
|
1.4363 |
3.8988 |
4.1319 |
2.7550 |
2.3710 |
3.4371 |
2.1337 |
1.0860 |
2.1977 |
4.7358 |
5.1362 |
| C4 |
2.8909 |
2.4599 |
1.4363 |
| 2.7850 |
3.4176 |
2.4459 |
1.3627 |
3.9767 |
3.4377 |
2.1791 |
1.0860 |
3.4558 |
4.4974 |
| C5 |
3.4176 |
4.1319 |
3.8988 |
2.7850 |
|
1.3575 |
2.0670 |
1.5283 |
4.1940 |
5.2048 |
4.8755 |
3.2738 |
1.0838 |
2.2504 |
| C6 |
2.7850 |
3.8988 |
4.1319 |
3.4176 |
1.3575 |
|
1.5283 |
2.0670 |
3.2738 |
4.8755 |
5.2048 |
4.1940 |
2.2504 |
1.0838 |
| C7 |
1.3627 |
2.3710 |
2.7550 |
2.4459 |
2.0670 |
1.5283 |
|
1.4270 |
2.1624 |
3.3560 |
3.8409 |
3.4497 |
3.1505 |
2.4158 |
| C8 |
2.4459 |
2.7550 |
2.3710 |
1.3627 |
1.5283 |
2.0670 |
1.4270 |
| 3.4497 |
3.8409 |
3.3560 |
2.1624 |
2.4158 |
3.1505 |
| H9 |
1.0860 |
2.1977 |
3.4371 |
3.9767 |
4.1940 |
3.2738 |
2.1624 |
3.4497 |
| 2.5133 |
4.3239 |
5.0624 |
5.2733 |
3.6470 |
| H10 |
2.1791 |
1.0860 |
2.1337 |
3.4377 |
5.2048 |
4.8755 |
3.3560 |
3.8409 |
2.5133 |
| 2.4453 |
4.3239 |
6.2189 |
5.6274 |
| H11 |
3.4377 |
2.1337 |
1.0860 |
2.1791 |
4.8755 |
5.2048 |
3.8409 |
3.3560 |
4.3239 |
2.4453 |
| 2.5133 |
5.6274 |
6.2189 |
| H12 |
3.9767 |
3.4371 |
2.1977 |
1.0860 |
3.2738 |
4.1940 |
3.4497 |
2.1624 |
5.0624 |
4.3239 |
2.5133 |
| 3.6470 |
5.2733 |
| H13 |
4.4974 |
5.1362 |
4.7358 |
3.4558 |
1.0838 |
2.2504 |
3.1505 |
2.4158 |
5.2733 |
6.2189 |
5.6274 |
3.6470 |
| 2.8656 |
| H14 |
3.4558 |
4.7358 |
5.1362 |
4.4974 |
2.2504 |
1.0838 |
2.4158 |
3.1505 |
3.6470 |
5.6274 |
6.2189 |
5.2733 |
2.8656 |
|
Maximum atom distance is 6.2189Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.745 |
|
C1 |
C7 |
C6 |
148.816 |
|
C1 |
C7 |
N8 |
122.488 |
|
C2 |
C1 |
C7 |
115.768 |
|
C2 |
C3 |
C4 |
121.745 |
|
C3 |
C4 |
N8 |
115.768 |
|
C4 |
N8 |
C5 |
148.816 |
|
C4 |
N8 |
C7 |
122.488 |
|
C5 |
C6 |
C7 |
91.304 |
|
C5 |
N8 |
C7 |
88.696 |
|
C6 |
C5 |
N8 |
91.304 |
|
C6 |
C7 |
N8 |
88.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.869 |
|
C2 |
C1 |
H9 |
120.589 |
|
C2 |
C3 |
H11 |
119.386 |
|
C3 |
C2 |
H10 |
119.386 |
|
C3 |
C4 |
H12 |
120.589 |
|
C4 |
C3 |
H11 |
118.869 |
|
C5 |
C6 |
H14 |
134.090 |
|
C6 |
C5 |
H13 |
134.090 |
|
C7 |
C1 |
H9 |
123.643 |
|
C7 |
C6 |
H14 |
134.606 |
|
N8 |
C4 |
H12 |
123.643 |
|
N8 |
C5 |
H13 |
134.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.