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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 (1,2,4,5-Hexatetraene)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3294 |
0.6585 |
0.0000 |
|
0.7238 |
-0.1351 |
0.0000 |
| C2 |
0.3294 |
-0.6585 |
0.0000 |
|
-0.7238 |
0.1351 |
0.0000 |
| C3 |
0.3294 |
1.7948 |
0.0000 |
|
1.6344 |
0.8114 |
0.0000 |
| C4 |
-0.3294 |
-1.7948 |
0.0000 |
|
-1.6344 |
-0.8114 |
0.0000 |
| C5 |
0.9907 |
2.9224 |
0.0000 |
|
2.5361 |
1.7579 |
0.0000 |
| C6 |
-0.9907 |
-2.9224 |
0.0000 |
|
-2.5361 |
-1.7579 |
0.0000 |
| H7 |
-1.4151 |
0.6717 |
0.0000 |
|
1.0357 |
-1.1751 |
0.0000 |
| H8 |
1.4151 |
-0.6717 |
0.0000 |
|
-1.0357 |
1.1751 |
0.0000 |
| H9 |
1.2748 |
3.4099 |
0.9264 |
|
2.9264 |
2.1653 |
0.9264 |
| H10 |
1.2748 |
3.4099 |
-0.9264 |
|
2.9264 |
2.1653 |
-0.9264 |
| H11 |
-1.2748 |
-3.4099 |
0.9264 |
|
-2.9264 |
-2.1653 |
0.9264 |
| H12 |
-1.2748 |
-3.4099 |
-0.9264 |
|
-2.9264 |
-2.1653 |
-0.9264 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4726 |
1.3134 |
2.4533 |
2.6207 |
3.6415 |
1.0858 |
2.1938 |
3.3169 |
3.3169 |
4.2783 |
4.2783 |
| C2 |
1.4726 |
| 2.4533 |
1.3134 |
3.6415 |
2.6207 |
2.1938 |
1.0858 |
4.2783 |
4.2783 |
3.3169 |
3.3169 |
| C3 |
1.3134 |
2.4533 |
| 3.6495 |
1.3073 |
4.8984 |
2.0748 |
2.6948 |
2.0882 |
2.0882 |
5.5245 |
5.5245 |
| C4 |
2.4533 |
1.3134 |
3.6495 |
| 4.8984 |
1.3073 |
2.6948 |
2.0748 |
5.5245 |
5.5245 |
2.0882 |
2.0882 |
| C5 |
2.6207 |
3.6415 |
1.3073 |
4.8984 |
| 6.1716 |
3.2945 |
3.6191 |
1.0847 |
1.0847 |
6.7889 |
6.7889 |
| C6 |
3.6415 |
2.6207 |
4.8984 |
1.3073 |
6.1716 |
| 3.6191 |
3.2945 |
6.7889 |
6.7889 |
1.0847 |
1.0847 |
| H7 |
1.0858 |
2.1938 |
2.0748 |
2.6948 |
3.2945 |
3.6191 |
| 3.1328 |
3.9486 |
3.9486 |
4.1878 |
4.1878 |
| H8 |
2.1938 |
1.0858 |
2.6948 |
2.0748 |
3.6191 |
3.2945 |
3.1328 |
| 4.1878 |
4.1878 |
3.9486 |
3.9486 |
| H9 |
3.3169 |
4.2783 |
2.0882 |
5.5245 |
1.0847 |
6.7889 |
3.9486 |
4.1878 |
| 1.8529 |
7.2808 |
7.5129 |
| H10 |
3.3169 |
4.2783 |
2.0882 |
5.5245 |
1.0847 |
6.7889 |
3.9486 |
4.1878 |
1.8529 |
| 7.5129 |
7.2808 |
| H11 |
4.2783 |
3.3169 |
5.5245 |
2.0882 |
6.7889 |
1.0847 |
4.1878 |
3.9486 |
7.2808 |
7.5129 |
| 1.8529 |
| H12 |
4.2783 |
3.3169 |
5.5245 |
2.0882 |
6.7889 |
1.0847 |
4.1878 |
3.9486 |
7.5129 |
7.2808 |
1.8529 |
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Maximum atom distance is 7.5129Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.320 |
|
C1 |
C3 |
C5 |
179.715 |
|
C2 |
C1 |
C3 |
123.320 |
|
C2 |
C4 |
C6 |
179.715 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.270 |
|
C2 |
C1 |
H7 |
117.270 |
|
C3 |
C1 |
H7 |
119.410 |
|
C3 |
C5 |
H9 |
121.341 |
|
C3 |
C5 |
H10 |
121.341 |
|
C4 |
C2 |
H8 |
119.410 |
|
C4 |
C6 |
H11 |
121.341 |
|
C4 |
C6 |
H12 |
121.341 |
|
H9 |
C5 |
H10 |
117.317 |
|
H11 |
C6 |
H12 |
117.317 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.