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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 C6H6 (Benzene)
1A1g D6H
1910171554
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H INChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3983 |
0.0000 |
|
0.0000 |
1.3983 |
0.0000 |
| C2 |
1.2110 |
0.6992 |
0.0000 |
|
1.2110 |
0.6992 |
0.0000 |
| C3 |
1.2110 |
-0.6992 |
0.0000 |
|
1.2110 |
-0.6992 |
0.0000 |
| C4 |
0.0000 |
-1.3983 |
0.0000 |
|
0.0000 |
-1.3983 |
0.0000 |
| C5 |
-1.2110 |
-0.6992 |
0.0000 |
|
-1.2110 |
-0.6992 |
0.0000 |
| C6 |
-1.2110 |
0.6992 |
0.0000 |
|
-1.2110 |
0.6992 |
0.0000 |
| H7 |
0.0000 |
2.4848 |
0.0000 |
|
0.0000 |
2.4848 |
0.0000 |
| H8 |
2.1519 |
1.2424 |
0.0000 |
|
2.1519 |
1.2424 |
0.0000 |
| H9 |
2.1519 |
-1.2424 |
0.0000 |
|
2.1519 |
-1.2424 |
0.0000 |
| H10 |
0.0000 |
-2.4848 |
0.0000 |
|
0.0000 |
-2.4848 |
0.0000 |
| H11 |
-2.1519 |
-1.2424 |
0.0000 |
|
-2.1519 |
-1.2424 |
0.0000 |
| H12 |
-2.1519 |
1.2424 |
0.0000 |
|
-2.1519 |
1.2424 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3983 |
2.4220 |
2.7967 |
2.4220 |
1.3983 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
| C2 |
1.3983 |
|
1.3983 |
2.4220 |
2.7967 |
2.4220 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
3.4064 |
| C3 |
2.4220 |
1.3983 |
|
1.3983 |
2.4220 |
2.7967 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
| C4 |
2.7967 |
2.4220 |
1.3983 |
|
1.3983 |
2.4220 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
| C5 |
2.4220 |
2.7967 |
2.4220 |
1.3983 |
|
1.3983 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
| C6 |
1.3983 |
2.4220 |
2.7967 |
2.4220 |
1.3983 |
| 2.1575 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
| H7 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
| 2.4848 |
4.3037 |
4.9695 |
4.3037 |
2.4848 |
| H8 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
3.4064 |
2.4848 |
| 2.4848 |
4.3037 |
4.9695 |
4.3037 |
| H9 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
3.8831 |
4.3037 |
2.4848 |
| 2.4848 |
4.3037 |
4.9695 |
| H10 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
3.4064 |
4.9695 |
4.3037 |
2.4848 |
| 2.4848 |
4.3037 |
| H11 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
2.1575 |
4.3037 |
4.9695 |
4.3037 |
2.4848 |
| 2.4848 |
| H12 |
2.1575 |
3.4064 |
3.8831 |
3.4064 |
2.1575 |
1.0864 |
2.4848 |
4.3037 |
4.9695 |
4.3037 |
2.4848 |
|
Maximum atom distance is 4.9695Å
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.