|
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 C6H6 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
QCISD/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7887 |
0.5293 |
|
0.0000 |
0.7887 |
0.5293 |
| C2 |
0.0000 |
-0.7887 |
0.5293 |
|
0.0000 |
-0.7887 |
0.5293 |
| H3 |
0.0000 |
1.3532 |
1.4649 |
|
0.0000 |
1.3532 |
1.4649 |
| H4 |
0.0000 |
-1.3532 |
1.4649 |
|
0.0000 |
-1.3532 |
1.4649 |
| C5 |
-1.3052 |
0.6738 |
-0.2672 |
|
-1.3052 |
0.6738 |
-0.2672 |
| C6 |
1.3052 |
0.6738 |
-0.2672 |
|
1.3052 |
0.6738 |
-0.2672 |
| C7 |
1.3052 |
-0.6738 |
-0.2672 |
|
1.3052 |
-0.6738 |
-0.2672 |
| C8 |
-1.3052 |
-0.6738 |
-0.2672 |
|
-1.3052 |
-0.6738 |
-0.2672 |
| H9 |
-1.9486 |
1.4245 |
-0.7169 |
|
-1.9486 |
1.4245 |
-0.7169 |
| H10 |
1.9486 |
1.4245 |
-0.7169 |
|
1.9486 |
1.4245 |
-0.7169 |
| H11 |
1.9486 |
-1.4245 |
-0.7169 |
|
1.9486 |
-1.4245 |
-0.7169 |
| H12 |
-1.9486 |
-1.4245 |
-0.7169 |
|
-1.9486 |
-1.4245 |
-0.7169 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5774 |
1.0927 |
2.3373 |
1.5334 |
1.5334 |
2.1159 |
2.1159 |
2.3988 |
2.3988 |
3.2013 |
3.2013 |
| C2 |
1.5774 |
| 2.3373 |
1.0927 |
2.1159 |
2.1159 |
1.5334 |
1.5334 |
3.2013 |
3.2013 |
2.3988 |
2.3988 |
| H3 |
1.0927 |
2.3373 |
| 2.7063 |
2.2728 |
2.2728 |
2.9686 |
2.9686 |
2.9262 |
2.9262 |
4.0340 |
4.0340 |
| H4 |
2.3373 |
1.0927 |
2.7063 |
| 2.9686 |
2.9686 |
2.2728 |
2.2728 |
4.0340 |
4.0340 |
2.9262 |
2.9262 |
| C5 |
1.5334 |
2.1159 |
2.2728 |
2.9686 |
| 2.6104 |
2.9378 |
1.3476 |
1.0861 |
3.3694 |
3.8978 |
2.2404 |
| C6 |
1.5334 |
2.1159 |
2.2728 |
2.9686 |
2.6104 |
|
1.3476 |
2.9378 |
3.3694 |
1.0861 |
2.2404 |
3.8978 |
| C7 |
2.1159 |
1.5334 |
2.9686 |
2.2728 |
2.9378 |
1.3476 |
| 2.6104 |
3.8978 |
2.2404 |
1.0861 |
3.3694 |
| C8 |
2.1159 |
1.5334 |
2.9686 |
2.2728 |
1.3476 |
2.9378 |
2.6104 |
| 2.2404 |
3.8978 |
3.3694 |
1.0861 |
| H9 |
2.3988 |
3.2013 |
2.9262 |
4.0340 |
1.0861 |
3.3694 |
3.8978 |
2.2404 |
| 3.8972 |
4.8275 |
2.8491 |
| H10 |
2.3988 |
3.2013 |
2.9262 |
4.0340 |
3.3694 |
1.0861 |
2.2404 |
3.8978 |
3.8972 |
| 2.8491 |
4.8275 |
| H11 |
3.2013 |
2.3988 |
4.0340 |
2.9262 |
3.8978 |
2.2404 |
1.0861 |
3.3694 |
4.8275 |
2.8491 |
| 3.8972 |
| H12 |
3.2013 |
2.3988 |
4.0340 |
2.9262 |
2.2404 |
3.8978 |
3.3694 |
1.0861 |
2.8491 |
4.8275 |
3.8972 |
|
Maximum atom distance is 4.8275Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.100 |
|
C2 |
C1 |
C3 |
121.100 |
|
C2 |
C1 |
C5 |
85.702 |
|
C2 |
C1 |
C6 |
85.702 |
|
C3 |
C1 |
C5 |
118.913 |
|
C3 |
C1 |
C6 |
118.913 |
|
C5 |
C1 |
C6 |
116.689 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.702 |
|
C1 |
C2 |
H8 |
85.702 |
|
C1 |
C5 |
H8 |
94.298 |
|
C1 |
C5 |
H9 |
131.871 |
|
C1 |
C6 |
H7 |
94.298 |
|
C1 |
C6 |
H10 |
131.871 |
|
C2 |
H7 |
C6 |
94.298 |
|
C2 |
H7 |
H11 |
131.871 |
|
C2 |
H8 |
C5 |
94.298 |
|
C2 |
H8 |
H12 |
131.871 |
|
C4 |
C2 |
H7 |
118.913 |
|
C4 |
C2 |
H8 |
118.913 |
|
C5 |
H8 |
H12 |
133.724 |
|
C6 |
H7 |
H11 |
133.724 |
|
H7 |
C6 |
H10 |
133.724 |
|
H8 |
C5 |
H9 |
133.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.