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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
B3PW91/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8313 |
0.0000 |
|
-0.5079 |
0.6580 |
0.0000 |
| C2 |
0.7199 |
-0.4156 |
0.0000 |
|
0.8238 |
0.1109 |
0.0000 |
| C3 |
-0.7199 |
-0.4156 |
0.0000 |
|
-0.3159 |
-0.7689 |
0.0000 |
| C4 |
0.0000 |
2.1624 |
0.0000 |
|
-1.3212 |
1.7117 |
0.0000 |
| C5 |
1.8727 |
-1.0812 |
0.0000 |
|
2.1430 |
0.2884 |
0.0000 |
| C6 |
-1.8727 |
-1.0812 |
0.0000 |
|
-0.8218 |
-2.0001 |
0.0000 |
| H7 |
-0.9286 |
2.7229 |
0.0000 |
|
-2.3988 |
1.5880 |
0.0000 |
| H8 |
0.9286 |
2.7229 |
0.0000 |
|
-0.9286 |
2.7228 |
0.0000 |
| H9 |
2.8224 |
-0.5572 |
0.0000 |
|
2.5747 |
1.2834 |
0.0000 |
| H10 |
1.8938 |
-2.1656 |
0.0000 |
|
2.8224 |
-0.5572 |
0.0000 |
| H11 |
-1.8938 |
-2.1656 |
0.0000 |
|
-0.1759 |
-2.8715 |
0.0000 |
| H12 |
-2.8224 |
-0.5572 |
0.0000 |
|
-1.8937 |
-2.1656 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4398 |
1.4398 |
1.3311 |
2.6766 |
2.6766 |
2.1072 |
2.1072 |
3.1454 |
3.5451 |
3.5451 |
3.1454 |
| C2 |
1.4398 |
|
1.4398 |
2.6766 |
1.3311 |
2.6766 |
3.5451 |
3.1454 |
2.1072 |
2.1072 |
3.1454 |
3.5451 |
| C3 |
1.4398 |
1.4398 |
| 2.6766 |
2.6766 |
1.3311 |
3.1454 |
3.5451 |
3.5451 |
3.1454 |
2.1072 |
2.1072 |
| C4 |
1.3311 |
2.6766 |
2.6766 |
| 3.7453 |
3.7453 |
1.0847 |
1.0847 |
3.9194 |
4.7242 |
4.7242 |
3.9194 |
| C5 |
2.6766 |
1.3311 |
2.6766 |
3.7453 |
| 3.7453 |
4.7242 |
3.9194 |
1.0847 |
1.0847 |
3.9194 |
4.7242 |
| C6 |
2.6766 |
2.6766 |
1.3311 |
3.7453 |
3.7453 |
| 3.9194 |
4.7242 |
4.7242 |
3.9194 |
1.0847 |
1.0847 |
| H7 |
2.1072 |
3.5451 |
3.1454 |
1.0847 |
4.7242 |
3.9194 |
| 1.8572 |
4.9829 |
5.6448 |
4.9829 |
3.7875 |
| H8 |
2.1072 |
3.1454 |
3.5451 |
1.0847 |
3.9194 |
4.7242 |
1.8572 |
| 3.7875 |
4.9829 |
5.6448 |
4.9829 |
| H9 |
3.1454 |
2.1072 |
3.5451 |
3.9194 |
1.0847 |
4.7242 |
4.9829 |
3.7875 |
| 1.8572 |
4.9829 |
5.6448 |
| H10 |
3.5451 |
2.1072 |
3.1454 |
4.7242 |
1.0847 |
3.9194 |
5.6448 |
4.9829 |
1.8572 |
| 3.7875 |
4.9829 |
| H11 |
3.5451 |
3.1454 |
2.1072 |
4.7242 |
3.9194 |
1.0847 |
4.9829 |
5.6448 |
4.9829 |
3.7875 |
| 1.8572 |
| H12 |
3.1454 |
3.5451 |
2.1072 |
3.9194 |
4.7242 |
1.0847 |
3.7875 |
4.9829 |
5.6448 |
4.9829 |
1.8572 |
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Maximum atom distance is 5.6448Å
between atoms H9 and H12.
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 |
121.115 |
|
C1 |
C4 |
H8 |
121.115 |
|
C2 |
C5 |
H9 |
121.115 |
|
C2 |
C5 |
H10 |
121.115 |
|
C3 |
C6 |
H11 |
121.115 |
|
C3 |
C6 |
H12 |
121.115 |
|
H7 |
C4 |
H8 |
117.771 |
|
H9 |
C5 |
H10 |
117.771 |
|
H11 |
C6 |
H12 |
117.771 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.