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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 (Prismane)
1A1' D3H
1910171554
InChI=1S/C6H6/c1-2-3(1)6-4(1)5(2)6/h1-6H/t1-,2+,3-,4+,5-,6+ INChIKey=
PBEPBEultrafine/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8844 |
0.7818 |
|
0.8844 |
0.7818 |
0.0000 |
| C2 |
-0.7659 |
-0.4422 |
0.7818 |
|
-0.4422 |
0.7818 |
-0.7659 |
| C3 |
0.7659 |
-0.4422 |
0.7818 |
|
-0.4422 |
0.7818 |
0.7659 |
| C4 |
0.0000 |
0.8844 |
-0.7818 |
|
0.8844 |
-0.7818 |
0.0000 |
| C5 |
0.7659 |
-0.4422 |
-0.7818 |
|
-0.4422 |
-0.7818 |
0.7659 |
| C6 |
-0.7659 |
-0.4422 |
-0.7818 |
|
-0.4422 |
-0.7818 |
-0.7659 |
| H7 |
0.0000 |
1.6884 |
1.5268 |
|
1.6884 |
1.5268 |
0.0000 |
| H8 |
-1.4622 |
-0.8442 |
1.5268 |
|
-0.8442 |
1.5268 |
-1.4622 |
| H9 |
1.4622 |
-0.8442 |
1.5268 |
|
-0.8442 |
1.5268 |
1.4622 |
| H10 |
0.0000 |
1.6884 |
-1.5268 |
|
1.6884 |
-1.5268 |
0.0000 |
| H11 |
1.4622 |
-0.8442 |
-1.5268 |
|
-0.8442 |
-1.5268 |
1.4622 |
| H12 |
-1.4622 |
-0.8442 |
-1.5268 |
|
-0.8442 |
-1.5268 |
-1.4622 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5318 |
1.5318 |
1.5636 |
2.1889 |
2.1889 |
1.0961 |
2.3835 |
2.3835 |
2.4446 |
3.2335 |
3.2335 |
| C2 |
1.5318 |
|
1.5319 |
2.1889 |
2.1889 |
1.5636 |
2.3835 |
1.0961 |
2.3835 |
3.2335 |
3.2335 |
2.4446 |
| C3 |
1.5318 |
1.5319 |
| 2.1889 |
1.5636 |
2.1889 |
2.3835 |
2.3835 |
1.0961 |
3.2335 |
2.4446 |
3.2335 |
| C4 |
1.5636 |
2.1889 |
2.1889 |
|
1.5318 |
1.5318 |
2.4446 |
3.2335 |
3.2335 |
1.0961 |
2.3835 |
2.3835 |
| C5 |
2.1889 |
2.1889 |
1.5636 |
1.5318 |
|
1.5319 |
3.2335 |
3.2335 |
2.4446 |
2.3835 |
1.0961 |
2.3835 |
| C6 |
2.1889 |
1.5636 |
2.1889 |
1.5318 |
1.5319 |
| 3.2335 |
2.4446 |
3.2335 |
2.3835 |
2.3835 |
1.0961 |
| H7 |
1.0961 |
2.3835 |
2.3835 |
2.4446 |
3.2335 |
3.2335 |
| 2.9244 |
2.9244 |
3.0536 |
4.2280 |
4.2280 |
| H8 |
2.3835 |
1.0961 |
2.3835 |
3.2335 |
3.2335 |
2.4446 |
2.9244 |
| 2.9244 |
4.2280 |
4.2280 |
3.0536 |
| H9 |
2.3835 |
2.3835 |
1.0961 |
3.2335 |
2.4446 |
3.2335 |
2.9244 |
2.9244 |
| 4.2280 |
3.0536 |
4.2280 |
| H10 |
2.4446 |
3.2335 |
3.2335 |
1.0961 |
2.3835 |
2.3835 |
3.0536 |
4.2280 |
4.2280 |
| 2.9244 |
2.9244 |
| H11 |
3.2335 |
3.2335 |
2.4446 |
2.3835 |
1.0961 |
2.3835 |
4.2280 |
4.2280 |
3.0536 |
2.9244 |
| 2.9244 |
| H12 |
3.2335 |
2.4446 |
3.2335 |
2.3835 |
2.3835 |
1.0961 |
4.2280 |
3.0536 |
4.2280 |
2.9244 |
2.9244 |
|
Maximum atom distance is 4.2280Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C2 |
C6 |
90.000 |
|
C1 |
C3 |
C2 |
60.000 |
|
C1 |
C3 |
C5 |
90.000 |
|
C1 |
C4 |
C5 |
90.000 |
|
C1 |
C4 |
C6 |
90.000 |
|
C2 |
C1 |
C3 |
60.000 |
|
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C3 |
C5 |
90.000 |
|
C2 |
C6 |
C4 |
90.000 |
|
C2 |
C6 |
C5 |
90.000 |
|
C3 |
C1 |
C4 |
90.000 |
|
C3 |
C2 |
C6 |
90.000 |
|
C3 |
C5 |
C4 |
90.000 |
|
C3 |
C5 |
C6 |
90.000 |
|
C4 |
C5 |
C6 |
60.000 |
|
C5 |
C4 |
C6 |
60.000 |
|
C6 |
C4 |
C5 |
60.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
129.437 |
|
C1 |
C3 |
H9 |
129.437 |
|
C1 |
C4 |
H10 |
132.820 |
|
C2 |
C1 |
H7 |
129.437 |
|
C2 |
C3 |
H9 |
129.437 |
|
C2 |
C6 |
H12 |
132.820 |
|
C3 |
C1 |
H7 |
129.437 |
|
C3 |
C2 |
H8 |
129.437 |
|
C3 |
C5 |
H11 |
132.820 |
|
C4 |
C1 |
H7 |
132.820 |
|
C4 |
C5 |
H11 |
129.437 |
|
C4 |
C6 |
H12 |
129.437 |
|
C5 |
C3 |
H9 |
132.820 |
|
C5 |
C4 |
H10 |
129.437 |
|
C5 |
C6 |
H12 |
129.437 |
|
C6 |
C2 |
H8 |
132.820 |
|
C6 |
C4 |
H10 |
129.437 |
|
C6 |
C5 |
H11 |
129.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.