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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 (Trimethylenecycopropane)
1A' D3H
1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8357 |
0.0000 |
|
0.6968 |
0.4614 |
0.0000 |
| C2 |
0.7237 |
-0.4179 |
0.0000 |
|
-0.7480 |
0.3728 |
0.0000 |
| C3 |
-0.7237 |
-0.4179 |
0.0000 |
|
0.0512 |
-0.8341 |
0.0000 |
| C4 |
0.0000 |
2.1768 |
0.0000 |
|
1.8150 |
1.2017 |
0.0000 |
| C5 |
1.8852 |
-1.0884 |
0.0000 |
|
-1.9483 |
0.9710 |
0.0000 |
| C6 |
-1.8852 |
-1.0884 |
0.0000 |
|
0.1332 |
-2.1727 |
0.0000 |
| H7 |
-0.9314 |
2.7455 |
0.0000 |
|
2.8034 |
0.7391 |
0.0000 |
| H8 |
0.9314 |
2.7455 |
0.0000 |
|
1.7750 |
2.2923 |
0.0000 |
| H9 |
2.8433 |
-0.5661 |
0.0000 |
|
-2.0417 |
2.0583 |
0.0000 |
| H10 |
1.9119 |
-2.1794 |
0.0000 |
|
-2.8727 |
0.3910 |
0.0000 |
| H11 |
-1.9119 |
-2.1794 |
0.0000 |
|
-0.7616 |
-2.7973 |
0.0000 |
| H12 |
-2.8433 |
-0.5661 |
0.0000 |
|
1.0977 |
-2.6833 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4475 |
1.4475 |
1.3411 |
2.6937 |
2.6937 |
2.1248 |
2.1248 |
3.1701 |
3.5702 |
3.5702 |
3.1701 |
| C2 |
1.4475 |
|
1.4475 |
2.6937 |
1.3411 |
2.6937 |
3.5702 |
3.1701 |
2.1248 |
2.1248 |
3.1701 |
3.5702 |
| C3 |
1.4475 |
1.4475 |
| 2.6937 |
2.6937 |
1.3411 |
3.1701 |
3.5702 |
3.5702 |
3.1701 |
2.1248 |
2.1248 |
| C4 |
1.3411 |
2.6937 |
2.6937 |
| 3.7703 |
3.7703 |
1.0913 |
1.0913 |
3.9507 |
4.7573 |
4.7573 |
3.9507 |
| C5 |
2.6937 |
1.3411 |
2.6937 |
3.7703 |
| 3.7703 |
4.7573 |
3.9507 |
1.0913 |
1.0913 |
3.9507 |
4.7573 |
| C6 |
2.6937 |
2.6937 |
1.3411 |
3.7703 |
3.7703 |
| 3.9507 |
4.7573 |
4.7573 |
3.9507 |
1.0913 |
1.0913 |
| H7 |
2.1248 |
3.5702 |
3.1701 |
1.0913 |
4.7573 |
3.9507 |
| 1.8628 |
5.0215 |
5.6867 |
5.0215 |
3.8239 |
| H8 |
2.1248 |
3.1701 |
3.5702 |
1.0913 |
3.9507 |
4.7573 |
1.8628 |
| 3.8239 |
5.0215 |
5.6867 |
5.0215 |
| H9 |
3.1701 |
2.1248 |
3.5702 |
3.9507 |
1.0913 |
4.7573 |
5.0215 |
3.8239 |
| 1.8628 |
5.0215 |
5.6867 |
| H10 |
3.5702 |
2.1248 |
3.1701 |
4.7573 |
1.0913 |
3.9507 |
5.6867 |
5.0215 |
1.8628 |
| 3.8239 |
5.0215 |
| H11 |
3.5702 |
3.1701 |
2.1248 |
4.7573 |
3.9507 |
1.0913 |
5.0215 |
5.6867 |
5.0215 |
3.8239 |
| 1.8628 |
| H12 |
3.1701 |
3.5702 |
2.1248 |
3.9507 |
4.7573 |
1.0913 |
3.8239 |
5.0215 |
5.6867 |
5.0215 |
1.8628 |
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Maximum atom distance is 5.6867Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C2 |
C5 |
150.000 |
|
C1 |
C3 |
C2 |
60.000 |
|
C1 |
C3 |
C6 |
150.000 |
|
C2 |
C1 |
C3 |
60.000 |
|
C2 |
C1 |
C4 |
150.000 |
|
C2 |
C3 |
C6 |
150.000 |
|
C3 |
C1 |
C4 |
150.000 |
|
C3 |
C2 |
C5 |
150.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H7 |
121.405 |
|
C1 |
C4 |
H8 |
121.405 |
|
C2 |
C5 |
H9 |
121.405 |
|
C2 |
C5 |
H10 |
121.405 |
|
C3 |
C6 |
H11 |
121.405 |
|
C3 |
C6 |
H12 |
121.405 |
|
H7 |
C4 |
H8 |
117.189 |
|
H9 |
C5 |
H10 |
117.189 |
|
H11 |
C6 |
H12 |
117.189 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.