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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4 (Benzyne)
1A1 C2V
1910171554
InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H INChIKey=KLYCPFXDDDMZNQ-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6321 |
-1.2372 |
|
-1.2372 |
0.0000 |
0.6321 |
| C2 |
0.0000 |
-0.6321 |
-1.2372 |
|
-1.2372 |
0.0000 |
-0.6321 |
| C3 |
0.0000 |
1.4663 |
-0.1295 |
|
-0.1295 |
0.0000 |
1.4663 |
| C4 |
0.0000 |
-1.4663 |
-0.1295 |
|
-0.1295 |
0.0000 |
-1.4663 |
| C5 |
0.0000 |
0.7043 |
1.0531 |
|
1.0531 |
0.0000 |
0.7043 |
| C6 |
0.0000 |
-0.7043 |
1.0531 |
|
1.0531 |
0.0000 |
-0.7043 |
| H7 |
0.0000 |
2.5486 |
-0.1251 |
|
-0.1251 |
0.0000 |
2.5486 |
| H8 |
0.0000 |
-2.5486 |
-0.1251 |
|
-0.1251 |
0.0000 |
-2.5486 |
| H9 |
0.0000 |
1.2233 |
2.0064 |
|
2.0064 |
0.0000 |
1.2233 |
| H10 |
0.0000 |
-1.2233 |
2.0064 |
|
2.0064 |
0.0000 |
-1.2233 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2641 |
1.3867 |
2.3728 |
2.2914 |
2.6517 |
2.2158 |
3.3695 |
3.2970 |
3.7367 |
| C2 |
1.2641 |
| 2.3728 |
1.3867 |
2.6517 |
2.2914 |
3.3695 |
2.2158 |
3.7367 |
3.2970 |
| C3 |
1.3867 |
2.3728 |
| 2.9326 |
1.4068 |
2.4719 |
1.0823 |
4.0149 |
2.1497 |
3.4346 |
| C4 |
2.3728 |
1.3867 |
2.9326 |
| 2.4719 |
1.4068 |
4.0149 |
1.0823 |
3.4346 |
2.1497 |
| C5 |
2.2914 |
2.6517 |
1.4068 |
2.4719 |
|
1.4087 |
2.1884 |
3.4597 |
1.0854 |
2.1505 |
| C6 |
2.6517 |
2.2914 |
2.4719 |
1.4068 |
1.4087 |
| 3.4597 |
2.1884 |
2.1505 |
1.0854 |
| H7 |
2.2158 |
3.3695 |
1.0823 |
4.0149 |
2.1884 |
3.4597 |
| 5.0971 |
2.5098 |
4.3325 |
| H8 |
3.3695 |
2.2158 |
4.0149 |
1.0823 |
3.4597 |
2.1884 |
5.0971 |
| 4.3325 |
2.5098 |
| H9 |
3.2970 |
3.7367 |
2.1497 |
3.4346 |
1.0854 |
2.1505 |
2.5098 |
4.3325 |
| 2.4467 |
| H10 |
3.7367 |
3.2970 |
3.4346 |
2.1497 |
2.1505 |
1.0854 |
4.3325 |
2.5098 |
2.4467 |
|
Maximum atom distance is 5.0971Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.986 |
|
C1 |
C3 |
C5 |
110.220 |
|
C2 |
C1 |
C3 |
126.986 |
|
C2 |
C4 |
C6 |
110.220 |
|
C3 |
C5 |
C6 |
122.794 |
|
C4 |
C6 |
C5 |
122.794 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
127.221 |
|
C2 |
C4 |
H8 |
127.221 |
|
C3 |
C5 |
H9 |
118.640 |
|
C4 |
C6 |
H10 |
118.640 |
|
C5 |
C3 |
H7 |
122.559 |
|
C5 |
C6 |
H10 |
118.566 |
|
C6 |
C4 |
H8 |
122.559 |
|
C6 |
C5 |
H9 |
118.566 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.