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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6253 |
-1.2409 |
|
-1.2409 |
0.0000 |
0.6253 |
| C2 |
0.0000 |
-0.6253 |
-1.2409 |
|
-1.2409 |
0.0000 |
-0.6253 |
| C3 |
0.0000 |
1.4593 |
-0.1291 |
|
-0.1291 |
0.0000 |
1.4593 |
| C4 |
0.0000 |
-1.4593 |
-0.1291 |
|
-0.1291 |
0.0000 |
-1.4593 |
| C5 |
0.0000 |
0.7055 |
1.0572 |
|
1.0572 |
0.0000 |
0.7055 |
| C6 |
0.0000 |
-0.7055 |
1.0572 |
|
1.0572 |
0.0000 |
-0.7055 |
| H7 |
0.0000 |
2.5433 |
-0.1341 |
|
-0.1341 |
0.0000 |
2.5433 |
| H8 |
0.0000 |
-2.5433 |
-0.1341 |
|
-0.1341 |
0.0000 |
-2.5433 |
| H9 |
0.0000 |
1.2279 |
2.0105 |
|
2.0105 |
0.0000 |
1.2279 |
| H10 |
0.0000 |
-1.2279 |
2.0105 |
|
2.0105 |
0.0000 |
-1.2279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2505 |
1.3899 |
2.3625 |
2.2995 |
2.6556 |
2.2145 |
3.3563 |
3.3067 |
3.7424 |
| C2 |
1.2505 |
| 2.3625 |
1.3899 |
2.6556 |
2.2995 |
3.3563 |
2.2145 |
3.7424 |
3.3067 |
| C3 |
1.3899 |
2.3625 |
| 2.9186 |
1.4055 |
2.4685 |
1.0841 |
4.0027 |
2.1520 |
3.4349 |
| C4 |
2.3625 |
1.3899 |
2.9186 |
| 2.4685 |
1.4055 |
4.0027 |
1.0841 |
3.4349 |
2.1520 |
| C5 |
2.2995 |
2.6556 |
1.4055 |
2.4685 |
|
1.4109 |
2.1902 |
3.4604 |
1.0870 |
2.1556 |
| C6 |
2.6556 |
2.2995 |
2.4685 |
1.4055 |
1.4109 |
| 3.4604 |
2.1902 |
2.1556 |
1.0870 |
| H7 |
2.2145 |
3.3563 |
1.0841 |
4.0027 |
2.1902 |
3.4604 |
| 5.0867 |
2.5159 |
4.3384 |
| H8 |
3.3563 |
2.2145 |
4.0027 |
1.0841 |
3.4604 |
2.1902 |
5.0867 |
| 4.3384 |
2.5159 |
| H9 |
3.3067 |
3.7424 |
2.1520 |
3.4349 |
1.0870 |
2.1556 |
2.5159 |
4.3384 |
| 2.4558 |
| H10 |
3.7424 |
3.3067 |
3.4349 |
2.1520 |
2.1556 |
1.0870 |
4.3384 |
2.5159 |
2.4558 |
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Maximum atom distance is 5.0867Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.876 |
|
C1 |
C3 |
C5 |
110.689 |
|
C2 |
C1 |
C3 |
126.876 |
|
C2 |
C4 |
C6 |
110.689 |
|
C3 |
C5 |
C6 |
122.435 |
|
C4 |
C6 |
C5 |
122.435 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
126.608 |
|
C2 |
C4 |
H8 |
126.608 |
|
C3 |
C5 |
H9 |
118.841 |
|
C4 |
C6 |
H10 |
118.841 |
|
C5 |
C3 |
H7 |
122.703 |
|
C5 |
C6 |
H10 |
118.724 |
|
C6 |
C4 |
H8 |
122.703 |
|
C6 |
C5 |
H9 |
118.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.