|
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/LANL2DZ
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4092 |
0.0000 |
|
-0.9965 |
0.9965 |
0.0000 |
| C2 |
1.2204 |
0.7046 |
0.0000 |
|
0.3647 |
1.3612 |
0.0000 |
| C3 |
1.2204 |
-0.7046 |
0.0000 |
|
1.3612 |
0.3647 |
0.0000 |
| C4 |
0.0000 |
-1.4092 |
0.0000 |
|
0.9965 |
-0.9965 |
0.0000 |
| C5 |
-1.2204 |
-0.7046 |
0.0000 |
|
-0.3647 |
-1.3612 |
0.0000 |
| C6 |
-1.2204 |
0.7046 |
0.0000 |
|
-1.3612 |
-0.3647 |
0.0000 |
| H7 |
0.0000 |
2.4969 |
0.0000 |
|
-1.7656 |
1.7656 |
0.0000 |
| H8 |
2.1624 |
1.2485 |
0.0000 |
|
0.6463 |
2.4119 |
0.0000 |
| H9 |
2.1624 |
-1.2485 |
0.0000 |
|
2.4119 |
0.6463 |
0.0000 |
| H10 |
0.0000 |
-2.4969 |
0.0000 |
|
1.7656 |
-1.7656 |
0.0000 |
| H11 |
-2.1624 |
-1.2485 |
0.0000 |
|
-0.6463 |
-2.4119 |
0.0000 |
| H12 |
-2.1624 |
1.2485 |
0.0000 |
|
-2.4119 |
-0.6463 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4092 |
2.4408 |
2.8184 |
2.4408 |
1.4092 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
| C2 |
1.4092 |
|
1.4092 |
2.4408 |
2.8184 |
2.4408 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
3.4263 |
| C3 |
2.4408 |
1.4092 |
|
1.4092 |
2.4408 |
2.8184 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
| C4 |
2.8184 |
2.4408 |
1.4092 |
|
1.4092 |
2.4408 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
| C5 |
2.4408 |
2.8184 |
2.4408 |
1.4092 |
|
1.4092 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
| C6 |
1.4092 |
2.4408 |
2.8184 |
2.4408 |
1.4092 |
| 2.1684 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
| H7 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
| 2.4969 |
4.3248 |
4.9939 |
4.3248 |
2.4969 |
| H8 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
3.4263 |
2.4969 |
| 2.4969 |
4.3248 |
4.9939 |
4.3248 |
| H9 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
3.9061 |
4.3248 |
2.4969 |
| 2.4969 |
4.3248 |
4.9939 |
| H10 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
3.4263 |
4.9939 |
4.3248 |
2.4969 |
| 2.4969 |
4.3248 |
| H11 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
2.1684 |
4.3248 |
4.9939 |
4.3248 |
2.4969 |
| 2.4969 |
| H12 |
2.1684 |
3.4263 |
3.9061 |
3.4263 |
2.1684 |
1.0877 |
2.4969 |
4.3248 |
4.9939 |
4.3248 |
2.4969 |
|
Maximum atom distance is 4.9939Å
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.