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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
B3LYP/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 |
0.8342 |
0.0000 |
|
0.0000 |
0.8342 |
0.0000 |
| C2 |
0.7224 |
-0.4171 |
0.0000 |
|
0.7224 |
-0.4171 |
0.0000 |
| C3 |
-0.7224 |
-0.4171 |
0.0000 |
|
-0.7224 |
-0.4171 |
0.0000 |
| C4 |
0.0000 |
2.1720 |
0.0000 |
|
0.0000 |
2.1720 |
0.0000 |
| C5 |
1.8810 |
-1.0860 |
0.0000 |
|
1.8810 |
-1.0860 |
0.0000 |
| C6 |
-1.8810 |
-1.0860 |
0.0000 |
|
-1.8810 |
-1.0860 |
0.0000 |
| H7 |
-0.9290 |
2.7342 |
0.0000 |
|
-0.9290 |
2.7342 |
0.0000 |
| H8 |
0.9290 |
2.7342 |
0.0000 |
|
0.9290 |
2.7342 |
0.0000 |
| H9 |
2.8324 |
-0.5626 |
0.0000 |
|
2.8324 |
-0.5626 |
0.0000 |
| H10 |
1.9034 |
-2.1716 |
0.0000 |
|
1.9034 |
-2.1716 |
0.0000 |
| H11 |
-1.9034 |
-2.1716 |
0.0000 |
|
-1.9034 |
-2.1716 |
0.0000 |
| H12 |
-2.8324 |
-0.5626 |
0.0000 |
|
-2.8324 |
-0.5626 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4449 |
1.4449 |
1.3378 |
2.6880 |
2.6880 |
2.1150 |
2.1150 |
3.1581 |
3.5578 |
3.5578 |
3.1581 |
| C2 |
1.4449 |
|
1.4449 |
2.6880 |
1.3378 |
2.6880 |
3.5578 |
3.1581 |
2.1150 |
2.1150 |
3.1581 |
3.5578 |
| C3 |
1.4449 |
1.4449 |
| 2.6880 |
2.6880 |
1.3378 |
3.1581 |
3.5578 |
3.5578 |
3.1581 |
2.1150 |
2.1150 |
| C4 |
1.3378 |
2.6880 |
2.6880 |
| 3.7620 |
3.7620 |
1.0859 |
1.0859 |
3.9371 |
4.7423 |
4.7423 |
3.9371 |
| C5 |
2.6880 |
1.3378 |
2.6880 |
3.7620 |
| 3.7620 |
4.7423 |
3.9371 |
1.0859 |
1.0859 |
3.9371 |
4.7423 |
| C6 |
2.6880 |
2.6880 |
1.3378 |
3.7620 |
3.7620 |
| 3.9371 |
4.7423 |
4.7423 |
3.9371 |
1.0859 |
1.0859 |
| H7 |
2.1150 |
3.5578 |
3.1581 |
1.0859 |
4.7423 |
3.9371 |
| 1.8579 |
5.0017 |
5.6648 |
5.0017 |
3.8069 |
| H8 |
2.1150 |
3.1581 |
3.5578 |
1.0859 |
3.9371 |
4.7423 |
1.8579 |
| 3.8069 |
5.0017 |
5.6648 |
5.0017 |
| H9 |
3.1581 |
2.1150 |
3.5578 |
3.9371 |
1.0859 |
4.7423 |
5.0017 |
3.8069 |
| 1.8579 |
5.0017 |
5.6648 |
| H10 |
3.5578 |
2.1150 |
3.1581 |
4.7423 |
1.0859 |
3.9371 |
5.6648 |
5.0017 |
1.8579 |
| 3.8069 |
5.0017 |
| H11 |
3.5578 |
3.1581 |
2.1150 |
4.7423 |
3.9371 |
1.0859 |
5.0017 |
5.6648 |
5.0017 |
3.8069 |
| 1.8579 |
| H12 |
3.1581 |
3.5578 |
2.1150 |
3.9371 |
4.7423 |
1.0859 |
3.8069 |
5.0017 |
5.6648 |
5.0017 |
1.8579 |
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Maximum atom distance is 5.6648Å
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 |
121.185 |
|
C1 |
C4 |
H8 |
121.185 |
|
C2 |
C5 |
H9 |
121.185 |
|
C2 |
C5 |
H10 |
121.185 |
|
C3 |
C6 |
H11 |
121.185 |
|
C3 |
C6 |
H12 |
121.185 |
|
H7 |
C4 |
H8 |
117.630 |
|
H9 |
C5 |
H10 |
117.630 |
|
H11 |
C6 |
H12 |
117.630 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.