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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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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=
MP2/daug-cc-pVDZ
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8874 |
0.7823 |
|
0.7823 |
0.7609 |
0.4566 |
C2 |
-0.7685 |
-0.4437 |
0.7823 |
|
0.7823 |
0.0149 |
-0.8873 |
C3 |
0.7685 |
-0.4437 |
0.7823 |
|
0.7823 |
-0.7759 |
0.4307 |
C4 |
0.0000 |
0.8874 |
-0.7823 |
|
-0.7823 |
0.7609 |
0.4566 |
C5 |
0.7685 |
-0.4437 |
-0.7823 |
|
-0.7823 |
-0.7759 |
0.4307 |
C6 |
-0.7685 |
-0.4437 |
-0.7823 |
|
-0.7823 |
0.0149 |
-0.8873 |
H7 |
0.0000 |
1.6844 |
1.5259 |
|
1.5259 |
1.4444 |
0.8666 |
H8 |
-1.4587 |
-0.8422 |
1.5259 |
|
1.5259 |
0.0283 |
-1.6842 |
H9 |
1.4587 |
-0.8422 |
1.5259 |
|
1.5259 |
-1.4727 |
0.8175 |
H10 |
0.0000 |
1.6844 |
-1.5259 |
|
-1.5259 |
1.4444 |
0.8666 |
H11 |
1.4587 |
-0.8422 |
-1.5259 |
|
-1.5259 |
-1.4727 |
0.8175 |
H12 |
-1.4587 |
-0.8422 |
-1.5259 |
|
-1.5259 |
0.0283 |
-1.6842 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5370 |
1.5370 |
1.5645 |
2.1932 |
2.1932 |
1.0901 |
2.3817 |
2.3817 |
2.4419 |
3.2322 |
3.2322 |
C2 |
1.5370 |
|
1.5370 |
2.1932 |
2.1932 |
1.5645 |
2.3817 |
1.0901 |
2.3817 |
3.2322 |
3.2322 |
2.4419 |
C3 |
1.5370 |
1.5370 |
| 2.1932 |
1.5645 |
2.1932 |
2.3817 |
2.3817 |
1.0901 |
3.2322 |
2.4419 |
3.2322 |
C4 |
1.5645 |
2.1932 |
2.1932 |
|
1.5370 |
1.5370 |
2.4419 |
3.2322 |
3.2322 |
1.0901 |
2.3817 |
2.3817 |
C5 |
2.1932 |
2.1932 |
1.5645 |
1.5370 |
|
1.5370 |
3.2322 |
3.2322 |
2.4419 |
2.3817 |
1.0901 |
2.3817 |
C6 |
2.1932 |
1.5645 |
2.1932 |
1.5370 |
1.5370 |
| 3.2322 |
2.4419 |
3.2322 |
2.3817 |
2.3817 |
1.0901 |
H7 |
1.0901 |
2.3817 |
2.3817 |
2.4419 |
3.2322 |
3.2322 |
| 2.9175 |
2.9175 |
3.0519 |
4.2220 |
4.2220 |
H8 |
2.3817 |
1.0901 |
2.3817 |
3.2322 |
3.2322 |
2.4419 |
2.9175 |
| 2.9175 |
4.2220 |
4.2220 |
3.0519 |
H9 |
2.3817 |
2.3817 |
1.0901 |
3.2322 |
2.4419 |
3.2322 |
2.9175 |
2.9175 |
| 4.2220 |
3.0519 |
4.2220 |
H10 |
2.4419 |
3.2322 |
3.2322 |
1.0901 |
2.3817 |
2.3817 |
3.0519 |
4.2220 |
4.2220 |
| 2.9175 |
2.9175 |
H11 |
3.2322 |
3.2322 |
2.4419 |
2.3817 |
1.0901 |
2.3817 |
4.2220 |
4.2220 |
3.0519 |
2.9175 |
| 2.9175 |
H12 |
3.2322 |
2.4419 |
3.2322 |
2.3817 |
2.3817 |
1.0901 |
4.2220 |
3.0519 |
4.2220 |
2.9175 |
2.9175 |
|
Maximum atom distance is 4.2220Å
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 |
129.286 |
|
C1 |
C3 |
H9 |
129.286 |
C1 |
C4 |
H10 |
133.018 |
|
C2 |
C1 |
H7 |
129.286 |
C2 |
C3 |
H9 |
129.286 |
|
C2 |
C6 |
H12 |
133.018 |
C3 |
C1 |
H7 |
129.286 |
|
C3 |
C2 |
H8 |
129.286 |
C3 |
C5 |
H11 |
133.018 |
|
C4 |
C1 |
H7 |
133.018 |
C4 |
C5 |
H11 |
129.286 |
|
C4 |
C6 |
H12 |
129.286 |
C5 |
C3 |
H9 |
133.018 |
|
C5 |
C4 |
H10 |
129.286 |
C5 |
C6 |
H12 |
129.286 |
|
C6 |
C2 |
H8 |
133.018 |
C6 |
C4 |
H10 |
129.286 |
|
C6 |
C5 |
H11 |
129.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.