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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=
MP3/6-31+G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8788 |
0.7782 |
|
0.7782 |
0.7253 |
0.4962 |
| C2 |
-0.7611 |
-0.4394 |
0.7782 |
|
0.7782 |
0.0671 |
-0.8762 |
| C3 |
0.7611 |
-0.4394 |
0.7782 |
|
0.7782 |
-0.7924 |
0.3800 |
| C4 |
0.0000 |
0.8788 |
-0.7782 |
|
-0.7782 |
0.7253 |
0.4962 |
| C5 |
0.7611 |
-0.4394 |
-0.7782 |
|
-0.7782 |
-0.7924 |
0.3800 |
| C6 |
-0.7611 |
-0.4394 |
-0.7782 |
|
-0.7782 |
0.0671 |
-0.8762 |
| H7 |
0.0000 |
1.6705 |
1.5097 |
|
1.5097 |
1.3787 |
0.9433 |
| H8 |
-1.4467 |
-0.8353 |
1.5097 |
|
1.5097 |
0.1276 |
-1.6656 |
| H9 |
1.4467 |
-0.8353 |
1.5097 |
|
1.5097 |
-1.5063 |
0.7223 |
| H10 |
0.0000 |
1.6705 |
-1.5097 |
|
-1.5097 |
1.3787 |
0.9433 |
| H11 |
1.4467 |
-0.8353 |
-1.5097 |
|
-1.5097 |
-1.5063 |
0.7223 |
| H12 |
-1.4467 |
-0.8353 |
-1.5097 |
|
-1.5097 |
0.1276 |
-1.6656 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5221 |
1.5221 |
1.5565 |
2.1770 |
2.1770 |
1.0779 |
2.3592 |
2.3592 |
2.4210 |
3.2040 |
3.2040 |
| C2 |
1.5221 |
|
1.5221 |
2.1770 |
2.1770 |
1.5565 |
2.3592 |
1.0779 |
2.3592 |
3.2040 |
3.2040 |
2.4210 |
| C3 |
1.5221 |
1.5221 |
| 2.1770 |
1.5565 |
2.1770 |
2.3592 |
2.3592 |
1.0779 |
3.2040 |
2.4210 |
3.2040 |
| C4 |
1.5565 |
2.1770 |
2.1770 |
|
1.5221 |
1.5221 |
2.4210 |
3.2040 |
3.2040 |
1.0779 |
2.3592 |
2.3592 |
| C5 |
2.1770 |
2.1770 |
1.5565 |
1.5221 |
|
1.5221 |
3.2040 |
3.2040 |
2.4210 |
2.3592 |
1.0779 |
2.3592 |
| C6 |
2.1770 |
1.5565 |
2.1770 |
1.5221 |
1.5221 |
| 3.2040 |
2.4210 |
3.2040 |
2.3592 |
2.3592 |
1.0779 |
| H7 |
1.0779 |
2.3592 |
2.3592 |
2.4210 |
3.2040 |
3.2040 |
| 2.8934 |
2.8934 |
3.0193 |
4.1819 |
4.1819 |
| H8 |
2.3592 |
1.0779 |
2.3592 |
3.2040 |
3.2040 |
2.4210 |
2.8934 |
| 2.8934 |
4.1819 |
4.1819 |
3.0193 |
| H9 |
2.3592 |
2.3592 |
1.0779 |
3.2040 |
2.4210 |
3.2040 |
2.8934 |
2.8934 |
| 4.1819 |
3.0193 |
4.1819 |
| H10 |
2.4210 |
3.2040 |
3.2040 |
1.0779 |
2.3592 |
2.3592 |
3.0193 |
4.1819 |
4.1819 |
| 2.8934 |
2.8934 |
| H11 |
3.2040 |
3.2040 |
2.4210 |
2.3592 |
1.0779 |
2.3592 |
4.1819 |
4.1819 |
3.0193 |
2.8934 |
| 2.8934 |
| H12 |
3.2040 |
2.4210 |
3.2040 |
2.3592 |
2.3592 |
1.0779 |
4.1819 |
3.0193 |
4.1819 |
2.8934 |
2.8934 |
|
Maximum atom distance is 4.1819Å
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 |
129.502 |
|
C1 |
C3 |
H9 |
129.502 |
|
C1 |
C4 |
H10 |
132.734 |
|
C2 |
C1 |
H7 |
129.502 |
|
C2 |
C3 |
H9 |
129.502 |
|
C2 |
C6 |
H12 |
132.734 |
|
C3 |
C1 |
H7 |
129.502 |
|
C3 |
C2 |
H8 |
129.502 |
|
C3 |
C5 |
H11 |
132.734 |
|
C4 |
C1 |
H7 |
132.734 |
|
C4 |
C5 |
H11 |
129.502 |
|
C4 |
C6 |
H12 |
129.502 |
|
C5 |
C3 |
H9 |
132.734 |
|
C5 |
C4 |
H10 |
129.502 |
|
C5 |
C6 |
H12 |
129.502 |
|
C6 |
C2 |
H8 |
132.734 |
|
C6 |
C4 |
H10 |
129.502 |
|
C6 |
C5 |
H11 |
129.502 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.