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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
MP2/Def2TZVPP
Point group is D6h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3937 |
0.0000 |
|
-0.7327 |
1.1856 |
0.0000 |
| C2 |
1.2070 |
0.6969 |
0.0000 |
|
0.6604 |
1.2274 |
0.0000 |
| C3 |
1.2070 |
-0.6969 |
0.0000 |
|
1.3931 |
0.0418 |
0.0000 |
| C4 |
0.0000 |
-1.3937 |
0.0000 |
|
0.7327 |
-1.1856 |
0.0000 |
| C5 |
-1.2070 |
-0.6969 |
0.0000 |
|
-0.6604 |
-1.2274 |
0.0000 |
| C6 |
-1.2070 |
0.6969 |
0.0000 |
|
-1.3931 |
-0.0418 |
0.0000 |
| H7 |
0.0000 |
2.4752 |
0.0000 |
|
-1.3013 |
2.1055 |
0.0000 |
| H8 |
2.1436 |
1.2376 |
0.0000 |
|
1.1728 |
2.1797 |
0.0000 |
| H9 |
2.1436 |
-1.2376 |
0.0000 |
|
2.4741 |
0.0742 |
0.0000 |
| H10 |
0.0000 |
-2.4752 |
0.0000 |
|
1.3013 |
-2.1055 |
0.0000 |
| H11 |
-2.1436 |
-1.2376 |
0.0000 |
|
-1.1728 |
-2.1797 |
0.0000 |
| H12 |
-2.1436 |
1.2376 |
0.0000 |
|
-2.4741 |
-0.0742 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3937 |
2.4140 |
2.7875 |
2.4140 |
1.3937 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
| C2 |
1.3937 |
|
1.3937 |
2.4140 |
2.7875 |
2.4140 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
3.3940 |
| C3 |
2.4140 |
1.3937 |
|
1.3937 |
2.4140 |
2.7875 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
| C4 |
2.7875 |
2.4140 |
1.3937 |
|
1.3937 |
2.4140 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
| C5 |
2.4140 |
2.7875 |
2.4140 |
1.3937 |
|
1.3937 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
| C6 |
1.3937 |
2.4140 |
2.7875 |
2.4140 |
1.3937 |
| 2.1493 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
| H7 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
| 2.4752 |
4.2872 |
4.9504 |
4.2872 |
2.4752 |
| H8 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
3.3940 |
2.4752 |
| 2.4752 |
4.2872 |
4.9504 |
4.2872 |
| H9 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
3.8690 |
4.2872 |
2.4752 |
| 2.4752 |
4.2872 |
4.9504 |
| H10 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
3.3940 |
4.9504 |
4.2872 |
2.4752 |
| 2.4752 |
4.2872 |
| H11 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
2.1493 |
4.2872 |
4.9504 |
4.2872 |
2.4752 |
| 2.4752 |
| H12 |
2.1493 |
3.3940 |
3.8690 |
3.3940 |
2.1493 |
1.0815 |
2.4752 |
4.2872 |
4.9504 |
4.2872 |
2.4752 |
|
Maximum atom distance is 4.9504Å
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.