|
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 (Benzene)
1A1g D6H
1910171554
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H INChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4093 |
0.0000 |
|
-0.5289 |
1.3062 |
0.0000 |
| C2 |
1.2204 |
0.7046 |
0.0000 |
|
0.8667 |
1.1112 |
0.0000 |
| C3 |
1.2204 |
-0.7046 |
0.0000 |
|
1.3957 |
-0.1950 |
0.0000 |
| C4 |
0.0000 |
-1.4093 |
0.0000 |
|
0.5289 |
-1.3062 |
0.0000 |
| C5 |
-1.2204 |
-0.7046 |
0.0000 |
|
-0.8667 |
-1.1112 |
0.0000 |
| C6 |
-1.2204 |
0.7046 |
0.0000 |
|
-1.3957 |
0.1950 |
0.0000 |
| H7 |
0.0000 |
2.5076 |
0.0000 |
|
-0.9412 |
2.3243 |
0.0000 |
| H8 |
2.1716 |
1.2538 |
0.0000 |
|
1.5423 |
1.9772 |
0.0000 |
| H9 |
2.1716 |
-1.2538 |
0.0000 |
|
2.4835 |
-0.3470 |
0.0000 |
| H10 |
0.0000 |
-2.5076 |
0.0000 |
|
0.9412 |
-2.3243 |
0.0000 |
| H11 |
-2.1716 |
-1.2538 |
0.0000 |
|
-1.5423 |
-1.9772 |
0.0000 |
| H12 |
-2.1716 |
1.2538 |
0.0000 |
|
-2.4835 |
0.3470 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4093 |
2.4409 |
2.8185 |
2.4409 |
1.4093 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
| C2 |
1.4093 |
|
1.4093 |
2.4409 |
2.8185 |
2.4409 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
3.4363 |
| C3 |
2.4409 |
1.4093 |
|
1.4093 |
2.4409 |
2.8185 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
| C4 |
2.8185 |
2.4409 |
1.4093 |
|
1.4093 |
2.4409 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
| C5 |
2.4409 |
2.8185 |
2.4409 |
1.4093 |
|
1.4093 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
| C6 |
1.4093 |
2.4409 |
2.8185 |
2.4409 |
1.4093 |
| 2.1772 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
| H7 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
| 2.5076 |
4.3433 |
5.0152 |
4.3433 |
2.5076 |
| H8 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
3.4363 |
2.5076 |
| 2.5076 |
4.3433 |
5.0152 |
4.3433 |
| H9 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
3.9169 |
4.3433 |
2.5076 |
| 2.5076 |
4.3433 |
5.0152 |
| H10 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
3.4363 |
5.0152 |
4.3433 |
2.5076 |
| 2.5076 |
4.3433 |
| H11 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
2.1772 |
4.3433 |
5.0152 |
4.3433 |
2.5076 |
| 2.5076 |
| H12 |
2.1772 |
3.4363 |
3.9169 |
3.4363 |
2.1772 |
1.0984 |
2.5076 |
4.3433 |
5.0152 |
4.3433 |
2.5076 |
|
Maximum atom distance is 5.0152Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.000 |
|
C1 |
C6 |
C5 |
120.000 |
|
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
|
C3 |
C4 |
C5 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
120.000 |
|
C1 |
C6 |
H12 |
120.000 |
|
C2 |
C1 |
H7 |
120.000 |
|
C2 |
C3 |
H9 |
120.000 |
|
C3 |
C2 |
H8 |
120.000 |
|
C3 |
C4 |
H10 |
120.000 |
|
C4 |
C3 |
H9 |
120.000 |
|
C4 |
C5 |
H11 |
120.000 |
|
C5 |
C4 |
H10 |
120.000 |
|
C5 |
C6 |
H12 |
120.000 |
|
C6 |
C1 |
H7 |
120.000 |
|
C6 |
C5 |
H11 |
120.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.