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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 (2,4-Hexadiyne)
1A1' D3H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3 INChIKey=PCTCNWZFDASPLA-UHFFFAOYSA-N
MP2/Def2TZVPP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.6870 |
|
0.6870 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.6870 |
|
-0.6870 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.9069 |
|
1.9069 |
0.0000 |
0.0000 |
| C4 |
0.0000 |
0.0000 |
-1.9069 |
|
-1.9069 |
0.0000 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
3.3646 |
|
3.3646 |
0.0000 |
0.0000 |
| C6 |
0.0000 |
0.0000 |
-3.3646 |
|
-3.3646 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.0191 |
3.7466 |
|
3.7466 |
1.0191 |
0.0000 |
| H8 |
-0.8826 |
-0.5095 |
3.7466 |
|
3.7466 |
-0.5095 |
-0.8826 |
| H9 |
0.8826 |
-0.5095 |
3.7466 |
|
3.7466 |
-0.5095 |
0.8826 |
| H10 |
0.0000 |
1.0191 |
-3.7466 |
|
-3.7466 |
1.0191 |
0.0000 |
| H11 |
0.8826 |
-0.5095 |
-3.7466 |
|
-3.7466 |
-0.5095 |
0.8826 |
| H12 |
-0.8826 |
-0.5095 |
-3.7466 |
|
-3.7466 |
-0.5095 |
-0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3741 |
1.2198 |
2.5939 |
2.6776 |
4.0516 |
3.2248 |
3.2248 |
3.2248 |
4.5492 |
4.5492 |
4.5492 |
| C2 |
1.3741 |
| 2.5939 |
1.2198 |
4.0516 |
2.6776 |
4.5492 |
4.5492 |
4.5492 |
3.2248 |
3.2248 |
3.2248 |
| C3 |
1.2198 |
2.5939 |
| 3.8137 |
1.4577 |
5.2715 |
2.1031 |
2.1031 |
2.1031 |
5.7445 |
5.7445 |
5.7445 |
| C4 |
2.5939 |
1.2198 |
3.8137 |
| 5.2715 |
1.4577 |
5.7445 |
5.7445 |
5.7445 |
2.1031 |
2.1031 |
2.1031 |
| C5 |
2.6776 |
4.0516 |
1.4577 |
5.2715 |
| 6.7292 |
1.0883 |
1.0883 |
1.0883 |
7.1838 |
7.1838 |
7.1838 |
| C6 |
4.0516 |
2.6776 |
5.2715 |
1.4577 |
6.7292 |
| 7.1838 |
7.1838 |
7.1838 |
1.0883 |
1.0883 |
1.0883 |
| H7 |
3.2248 |
4.5492 |
2.1031 |
5.7445 |
1.0883 |
7.1838 |
| 1.7651 |
1.7651 |
7.4931 |
7.6982 |
7.6982 |
| H8 |
3.2248 |
4.5492 |
2.1031 |
5.7445 |
1.0883 |
7.1838 |
1.7651 |
| 1.7651 |
7.6982 |
7.6982 |
7.4931 |
| H9 |
3.2248 |
4.5492 |
2.1031 |
5.7445 |
1.0883 |
7.1838 |
1.7651 |
1.7651 |
| 7.6982 |
7.4931 |
7.6982 |
| H10 |
4.5492 |
3.2248 |
5.7445 |
2.1031 |
7.1838 |
1.0883 |
7.4931 |
7.6982 |
7.6982 |
| 1.7651 |
1.7651 |
| H11 |
4.5492 |
3.2248 |
5.7445 |
2.1031 |
7.1838 |
1.0883 |
7.6982 |
7.6982 |
7.4931 |
1.7651 |
| 1.7651 |
| H12 |
4.5492 |
3.2248 |
5.7445 |
2.1031 |
7.1838 |
1.0883 |
7.6982 |
7.4931 |
7.6982 |
1.7651 |
1.7651 |
|
Maximum atom distance is 7.6982Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
|
C2 |
C4 |
C6 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H7 |
110.546 |
|
C3 |
C5 |
H8 |
110.546 |
|
C3 |
C5 |
H9 |
110.546 |
|
C4 |
C6 |
H10 |
110.546 |
|
C4 |
C6 |
H11 |
110.546 |
|
C4 |
C6 |
H12 |
110.546 |
|
H7 |
C5 |
H8 |
108.375 |
|
H7 |
C5 |
H9 |
108.375 |
|
H8 |
C5 |
H9 |
108.375 |
|
H10 |
C6 |
H11 |
108.375 |
|
H10 |
C6 |
H12 |
108.375 |
|
H11 |
C6 |
H12 |
108.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.