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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 C6H6 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7864 |
0.5216 |
|
0.0000 |
0.7864 |
0.5216 |
| C2 |
0.0000 |
-0.7864 |
0.5216 |
|
0.0000 |
-0.7864 |
0.5216 |
| H3 |
0.0000 |
1.3487 |
1.4579 |
|
0.0000 |
1.3487 |
1.4579 |
| H4 |
0.0000 |
-1.3487 |
1.4579 |
|
0.0000 |
-1.3487 |
1.4579 |
| C5 |
-1.3041 |
0.6715 |
-0.2637 |
|
-1.3041 |
0.6715 |
-0.2637 |
| C6 |
1.3041 |
0.6715 |
-0.2637 |
|
1.3041 |
0.6715 |
-0.2637 |
| C7 |
1.3041 |
-0.6715 |
-0.2637 |
|
1.3041 |
-0.6715 |
-0.2637 |
| C8 |
-1.3041 |
-0.6715 |
-0.2637 |
|
-1.3041 |
-0.6715 |
-0.2637 |
| H9 |
-1.9476 |
1.4216 |
-0.7115 |
|
-1.9476 |
1.4216 |
-0.7115 |
| H10 |
1.9476 |
1.4216 |
-0.7115 |
|
1.9476 |
1.4216 |
-0.7115 |
| H11 |
1.9476 |
-1.4216 |
-0.7115 |
|
1.9476 |
-1.4216 |
-0.7115 |
| H12 |
-1.9476 |
-1.4216 |
-0.7115 |
|
-1.9476 |
-1.4216 |
-0.7115 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5729 |
1.0921 |
2.3313 |
1.5267 |
1.5267 |
2.1079 |
2.1079 |
2.3911 |
2.3911 |
3.1921 |
3.1921 |
| C2 |
1.5729 |
| 2.3313 |
1.0921 |
2.1079 |
2.1079 |
1.5267 |
1.5267 |
3.1921 |
3.1921 |
2.3911 |
2.3911 |
| H3 |
1.0921 |
2.3313 |
| 2.6973 |
2.2635 |
2.2635 |
2.9573 |
2.9573 |
2.9163 |
2.9163 |
4.0217 |
4.0217 |
| H4 |
2.3313 |
1.0921 |
2.6973 |
| 2.9573 |
2.9573 |
2.2635 |
2.2635 |
4.0217 |
4.0217 |
2.9163 |
2.9163 |
| C5 |
1.5267 |
2.1079 |
2.2635 |
2.9573 |
| 2.6083 |
2.9337 |
1.3429 |
1.0851 |
3.3671 |
3.8930 |
2.2351 |
| C6 |
1.5267 |
2.1079 |
2.2635 |
2.9573 |
2.6083 |
|
1.3429 |
2.9337 |
3.3671 |
1.0851 |
2.2351 |
3.8930 |
| C7 |
2.1079 |
1.5267 |
2.9573 |
2.2635 |
2.9337 |
1.3429 |
| 2.6083 |
3.8930 |
2.2351 |
1.0851 |
3.3671 |
| C8 |
2.1079 |
1.5267 |
2.9573 |
2.2635 |
1.3429 |
2.9337 |
2.6083 |
| 2.2351 |
3.8930 |
3.3671 |
1.0851 |
| H9 |
2.3911 |
3.1921 |
2.9163 |
4.0217 |
1.0851 |
3.3671 |
3.8930 |
2.2351 |
| 3.8952 |
4.8225 |
2.8433 |
| H10 |
2.3911 |
3.1921 |
2.9163 |
4.0217 |
3.3671 |
1.0851 |
2.2351 |
3.8930 |
3.8952 |
| 2.8433 |
4.8225 |
| H11 |
3.1921 |
2.3911 |
4.0217 |
2.9163 |
3.8930 |
2.2351 |
1.0851 |
3.3671 |
4.8225 |
2.8433 |
| 3.8952 |
| H12 |
3.1921 |
2.3911 |
4.0217 |
2.9163 |
2.2351 |
3.8930 |
3.3671 |
1.0851 |
2.8433 |
4.8225 |
3.8952 |
|
Maximum atom distance is 4.8225Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.986 |
|
C2 |
C1 |
C3 |
120.986 |
|
C2 |
C1 |
C5 |
85.682 |
|
C2 |
C1 |
C6 |
85.682 |
|
C3 |
C1 |
C5 |
118.671 |
|
C3 |
C1 |
C6 |
118.671 |
|
C5 |
C1 |
C6 |
117.348 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.682 |
|
C1 |
C2 |
H8 |
85.682 |
|
C1 |
C5 |
H8 |
94.318 |
|
C1 |
C5 |
H9 |
131.822 |
|
C1 |
C6 |
H7 |
94.318 |
|
C1 |
C6 |
H10 |
131.822 |
|
C2 |
H7 |
C6 |
94.318 |
|
C2 |
H7 |
H11 |
131.822 |
|
C2 |
H8 |
C5 |
94.318 |
|
C2 |
H8 |
H12 |
131.822 |
|
C4 |
C2 |
H7 |
118.671 |
|
C4 |
C2 |
H8 |
118.671 |
|
C5 |
H8 |
H12 |
133.739 |
|
C6 |
H7 |
H11 |
133.739 |
|
H7 |
C6 |
H10 |
133.739 |
|
H8 |
C5 |
H9 |
133.739 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.