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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/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8809 |
0.7801 |
|
0.7801 |
0.8809 |
0.0000 |
| C2 |
-0.7629 |
-0.4404 |
0.7801 |
|
0.7801 |
-0.4404 |
-0.7629 |
| C3 |
0.7629 |
-0.4404 |
0.7801 |
|
0.7801 |
-0.4404 |
0.7629 |
| C4 |
0.0000 |
0.8809 |
-0.7801 |
|
-0.7801 |
0.8809 |
0.0000 |
| C5 |
0.7629 |
-0.4404 |
-0.7801 |
|
-0.7801 |
-0.4404 |
0.7629 |
| C6 |
-0.7629 |
-0.4404 |
-0.7801 |
|
-0.7801 |
-0.4404 |
-0.7629 |
| H7 |
0.0000 |
1.6799 |
1.5201 |
|
1.5201 |
1.6799 |
0.0000 |
| H8 |
-1.4548 |
-0.8399 |
1.5201 |
|
1.5201 |
-0.8399 |
-1.4548 |
| H9 |
1.4548 |
-0.8399 |
1.5201 |
|
1.5201 |
-0.8399 |
1.4548 |
| H10 |
0.0000 |
1.6799 |
-1.5201 |
|
-1.5201 |
1.6799 |
0.0000 |
| H11 |
1.4548 |
-0.8399 |
-1.5201 |
|
-1.5201 |
-0.8399 |
1.4548 |
| H12 |
-1.4548 |
-0.8399 |
-1.5201 |
|
-1.5201 |
-0.8399 |
-1.4548 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5257 |
1.5257 |
1.5601 |
2.1821 |
2.1821 |
1.0890 |
2.3718 |
2.3718 |
2.4349 |
3.2200 |
3.2200 |
| C2 |
1.5257 |
|
1.5257 |
2.1821 |
2.1821 |
1.5601 |
2.3718 |
1.0890 |
2.3718 |
3.2200 |
3.2200 |
2.4349 |
| C3 |
1.5257 |
1.5257 |
| 2.1821 |
1.5601 |
2.1821 |
2.3718 |
2.3718 |
1.0890 |
3.2200 |
2.4349 |
3.2200 |
| C4 |
1.5601 |
2.1821 |
2.1821 |
|
1.5257 |
1.5257 |
2.4349 |
3.2200 |
3.2200 |
1.0890 |
2.3718 |
2.3718 |
| C5 |
2.1821 |
2.1821 |
1.5601 |
1.5257 |
|
1.5257 |
3.2200 |
3.2200 |
2.4349 |
2.3718 |
1.0890 |
2.3718 |
| C6 |
2.1821 |
1.5601 |
2.1821 |
1.5257 |
1.5257 |
| 3.2200 |
2.4349 |
3.2200 |
2.3718 |
2.3718 |
1.0890 |
| H7 |
1.0890 |
2.3718 |
2.3718 |
2.4349 |
3.2200 |
3.2200 |
| 2.9096 |
2.9096 |
3.0402 |
4.2081 |
4.2081 |
| H8 |
2.3718 |
1.0890 |
2.3718 |
3.2200 |
3.2200 |
2.4349 |
2.9096 |
| 2.9096 |
4.2081 |
4.2081 |
3.0402 |
| H9 |
2.3718 |
2.3718 |
1.0890 |
3.2200 |
2.4349 |
3.2200 |
2.9096 |
2.9096 |
| 4.2081 |
3.0402 |
4.2081 |
| H10 |
2.4349 |
3.2200 |
3.2200 |
1.0890 |
2.3718 |
2.3718 |
3.0402 |
4.2081 |
4.2081 |
| 2.9096 |
2.9096 |
| H11 |
3.2200 |
3.2200 |
2.4349 |
2.3718 |
1.0890 |
2.3718 |
4.2081 |
4.2081 |
3.0402 |
2.9096 |
| 2.9096 |
| H12 |
3.2200 |
2.4349 |
3.2200 |
2.3718 |
2.3718 |
1.0890 |
4.2081 |
3.0402 |
4.2081 |
2.9096 |
2.9096 |
|
Maximum atom distance is 4.2081Å
between atoms H8 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 |
129.447 |
|
C1 |
C3 |
H9 |
129.447 |
|
C1 |
C4 |
H10 |
132.806 |
|
C2 |
C1 |
H7 |
129.447 |
|
C2 |
C3 |
H9 |
129.447 |
|
C2 |
C6 |
H12 |
132.806 |
|
C3 |
C1 |
H7 |
129.447 |
|
C3 |
C2 |
H8 |
129.447 |
|
C3 |
C5 |
H11 |
132.806 |
|
C4 |
C1 |
H7 |
132.806 |
|
C4 |
C5 |
H11 |
129.447 |
|
C4 |
C6 |
H12 |
129.447 |
|
C5 |
C3 |
H9 |
132.806 |
|
C5 |
C4 |
H10 |
129.447 |
|
C5 |
C6 |
H12 |
129.447 |
|
C6 |
C2 |
H8 |
132.806 |
|
C6 |
C4 |
H10 |
129.447 |
|
C6 |
C5 |
H11 |
129.447 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.