|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H4 (Benzyne)
1A1 C2V
1910171554
InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H INChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N
HF/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6268 |
-1.2441 |
|
-1.2441 |
0.0000 |
0.6268 |
| C2 |
0.0000 |
-0.6268 |
-1.2441 |
|
-1.2441 |
0.0000 |
-0.6268 |
| C3 |
0.0000 |
1.4775 |
-0.1285 |
|
-0.1285 |
0.0000 |
1.4775 |
| C4 |
0.0000 |
-1.4775 |
-0.1285 |
|
-0.1285 |
0.0000 |
-1.4775 |
| C5 |
0.0000 |
0.7142 |
1.0599 |
|
1.0599 |
0.0000 |
0.7142 |
| C6 |
0.0000 |
-0.7142 |
1.0599 |
|
1.0599 |
0.0000 |
-0.7142 |
| H7 |
0.0000 |
2.5550 |
-0.1353 |
|
-0.1353 |
0.0000 |
2.5550 |
| H8 |
0.0000 |
-2.5550 |
-0.1353 |
|
-0.1353 |
0.0000 |
-2.5550 |
| H9 |
0.0000 |
1.2292 |
2.0112 |
|
2.0112 |
0.0000 |
1.2292 |
| H10 |
0.0000 |
-1.2292 |
2.0112 |
|
2.0112 |
0.0000 |
-1.2292 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2537 |
1.4029 |
2.3817 |
2.3056 |
2.6658 |
2.2243 |
3.3695 |
3.3105 |
3.7472 |
| C2 |
1.2537 |
| 2.3817 |
1.4029 |
2.6658 |
2.3056 |
3.3695 |
2.2243 |
3.7472 |
3.3105 |
| C3 |
1.4029 |
2.3817 |
| 2.9549 |
1.4124 |
2.4931 |
1.0776 |
4.0325 |
2.1541 |
3.4503 |
| C4 |
2.3817 |
1.4029 |
2.9549 |
| 2.4931 |
1.4124 |
4.0325 |
1.0776 |
3.4503 |
2.1541 |
| C5 |
2.3056 |
2.6658 |
1.4124 |
2.4931 |
|
1.4284 |
2.1948 |
3.4808 |
1.0818 |
2.1638 |
| C6 |
2.6658 |
2.3056 |
2.4931 |
1.4124 |
1.4284 |
| 3.4808 |
2.1948 |
2.1638 |
1.0818 |
| H7 |
2.2243 |
3.3695 |
1.0776 |
4.0325 |
2.1948 |
3.4808 |
| 5.1101 |
2.5229 |
4.3506 |
| H8 |
3.3695 |
2.2243 |
4.0325 |
1.0776 |
3.4808 |
2.1948 |
5.1101 |
| 4.3506 |
2.5229 |
| H9 |
3.3105 |
3.7472 |
2.1541 |
3.4503 |
1.0818 |
2.1638 |
2.5229 |
4.3506 |
| 2.4584 |
| H10 |
3.7472 |
3.3105 |
3.4503 |
2.1541 |
2.1638 |
1.0818 |
4.3506 |
2.5229 |
2.4584 |
|
Maximum atom distance is 5.1101Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
127.326 |
|
C1 |
C3 |
C5 |
109.963 |
|
C2 |
C1 |
C3 |
127.326 |
|
C2 |
C4 |
C6 |
109.963 |
|
C3 |
C5 |
C6 |
122.711 |
|
C4 |
C6 |
C5 |
122.711 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
126.966 |
|
C2 |
C4 |
H8 |
126.966 |
|
C3 |
C5 |
H9 |
118.862 |
|
C4 |
C6 |
H10 |
118.862 |
|
C5 |
C3 |
H7 |
123.071 |
|
C5 |
C6 |
H10 |
118.427 |
|
C6 |
C4 |
H8 |
123.071 |
|
C6 |
C5 |
H9 |
118.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.