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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
PBEPBE/Def2TZVPP
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3974 |
0.0000 |
|
1.3974 |
0.0000 |
0.0000 |
| C2 |
1.2102 |
0.6987 |
0.0000 |
|
0.6987 |
1.2102 |
0.0000 |
| C3 |
1.2102 |
-0.6987 |
0.0000 |
|
-0.6987 |
1.2102 |
0.0000 |
| C4 |
0.0000 |
-1.3974 |
0.0000 |
|
-1.3974 |
0.0000 |
0.0000 |
| C5 |
-1.2102 |
-0.6987 |
0.0000 |
|
-0.6987 |
-1.2102 |
0.0000 |
| C6 |
-1.2102 |
0.6987 |
0.0000 |
|
0.6987 |
-1.2102 |
0.0000 |
| H7 |
0.0000 |
2.4884 |
0.0000 |
|
2.4884 |
0.0000 |
0.0000 |
| H8 |
2.1550 |
1.2442 |
0.0000 |
|
1.2442 |
2.1550 |
0.0000 |
| H9 |
2.1550 |
-1.2442 |
0.0000 |
|
-1.2442 |
2.1550 |
0.0000 |
| H10 |
0.0000 |
-2.4884 |
0.0000 |
|
-2.4884 |
0.0000 |
0.0000 |
| H11 |
-2.1550 |
-1.2442 |
0.0000 |
|
-1.2442 |
-2.1550 |
0.0000 |
| H12 |
-2.1550 |
1.2442 |
0.0000 |
|
1.2442 |
-2.1550 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3974 |
2.4203 |
2.7947 |
2.4203 |
1.3974 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
| C2 |
1.3974 |
|
1.3974 |
2.4203 |
2.7947 |
2.4203 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
3.4091 |
| C3 |
2.4203 |
1.3974 |
|
1.3974 |
2.4203 |
2.7947 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
| C4 |
2.7947 |
2.4203 |
1.3974 |
|
1.3974 |
2.4203 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
| C5 |
2.4203 |
2.7947 |
2.4203 |
1.3974 |
|
1.3974 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
| C6 |
1.3974 |
2.4203 |
2.7947 |
2.4203 |
1.3974 |
| 2.1605 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
| H7 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
| 2.4884 |
4.3101 |
4.9768 |
4.3101 |
2.4884 |
| H8 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
3.4091 |
2.4884 |
| 2.4884 |
4.3101 |
4.9768 |
4.3101 |
| H9 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
3.8858 |
4.3101 |
2.4884 |
| 2.4884 |
4.3101 |
4.9768 |
| H10 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
3.4091 |
4.9768 |
4.3101 |
2.4884 |
| 2.4884 |
4.3101 |
| H11 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
2.1605 |
4.3101 |
4.9768 |
4.3101 |
2.4884 |
| 2.4884 |
| H12 |
2.1605 |
3.4091 |
3.8858 |
3.4091 |
2.1605 |
1.0911 |
2.4884 |
4.3101 |
4.9768 |
4.3101 |
2.4884 |
|
Maximum atom distance is 4.9768Å
between atoms H8 and H11.
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.