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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
B97D3/6-311+G(3df,2p)
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8288 |
0.0000 |
|
0.6094 |
0.5618 |
0.0000 |
| C2 |
0.7178 |
-0.4144 |
0.0000 |
|
-0.7912 |
0.2468 |
0.0000 |
| C3 |
-0.7178 |
-0.4144 |
0.0000 |
|
0.1818 |
-0.8086 |
0.0000 |
| C4 |
0.0000 |
2.1665 |
0.0000 |
|
1.5929 |
1.4685 |
0.0000 |
| C5 |
1.8763 |
-1.0833 |
0.0000 |
|
-2.0682 |
0.6453 |
0.0000 |
| C6 |
-1.8763 |
-1.0833 |
0.0000 |
|
0.4753 |
-2.1137 |
0.0000 |
| H7 |
-0.9295 |
2.7288 |
0.0000 |
|
2.6363 |
1.1662 |
0.0000 |
| H8 |
0.9295 |
2.7288 |
0.0000 |
|
1.3763 |
2.5330 |
0.0000 |
| H9 |
2.8279 |
-0.5595 |
0.0000 |
|
-2.3281 |
1.7000 |
0.0000 |
| H10 |
1.8985 |
-2.1693 |
0.0000 |
|
-2.8818 |
-0.0745 |
0.0000 |
| H11 |
-1.8985 |
-2.1693 |
0.0000 |
|
-0.3082 |
-2.8662 |
0.0000 |
| H12 |
-2.8279 |
-0.5595 |
0.0000 |
|
1.5054 |
-2.4584 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4355 |
1.4355 |
1.3377 |
2.6789 |
2.6789 |
2.1152 |
2.1152 |
3.1503 |
3.5487 |
3.5487 |
3.1503 |
| C2 |
1.4355 |
|
1.4355 |
2.6789 |
1.3377 |
2.6789 |
3.5487 |
3.1503 |
2.1152 |
2.1152 |
3.1503 |
3.5487 |
| C3 |
1.4355 |
1.4355 |
| 2.6789 |
2.6789 |
1.3377 |
3.1503 |
3.5487 |
3.5487 |
3.1503 |
2.1152 |
2.1152 |
| C4 |
1.3377 |
2.6789 |
2.6789 |
| 3.7525 |
3.7525 |
1.0863 |
1.0863 |
3.9279 |
4.7333 |
4.7333 |
3.9279 |
| C5 |
2.6789 |
1.3377 |
2.6789 |
3.7525 |
| 3.7525 |
4.7333 |
3.9279 |
1.0863 |
1.0863 |
3.9279 |
4.7333 |
| C6 |
2.6789 |
2.6789 |
1.3377 |
3.7525 |
3.7525 |
| 3.9279 |
4.7333 |
4.7333 |
3.9279 |
1.0863 |
1.0863 |
| H7 |
2.1152 |
3.5487 |
3.1503 |
1.0863 |
4.7333 |
3.9279 |
| 1.8589 |
4.9931 |
5.6559 |
4.9931 |
3.7969 |
| H8 |
2.1152 |
3.1503 |
3.5487 |
1.0863 |
3.9279 |
4.7333 |
1.8589 |
| 3.7969 |
4.9931 |
5.6559 |
4.9931 |
| H9 |
3.1503 |
2.1152 |
3.5487 |
3.9279 |
1.0863 |
4.7333 |
4.9931 |
3.7969 |
| 1.8589 |
4.9931 |
5.6559 |
| H10 |
3.5487 |
2.1152 |
3.1503 |
4.7333 |
1.0863 |
3.9279 |
5.6559 |
4.9931 |
1.8589 |
| 3.7969 |
4.9931 |
| H11 |
3.5487 |
3.1503 |
2.1152 |
4.7333 |
3.9279 |
1.0863 |
4.9931 |
5.6559 |
4.9931 |
3.7969 |
| 1.8589 |
| H12 |
3.1503 |
3.5487 |
2.1152 |
3.9279 |
4.7333 |
1.0863 |
3.7969 |
4.9931 |
5.6559 |
4.9931 |
1.8589 |
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Maximum atom distance is 5.6559Å
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 |
121.322 |
|
C1 |
C4 |
H8 |
121.322 |
|
C2 |
C5 |
H9 |
121.322 |
|
C2 |
C5 |
H10 |
121.322 |
|
C3 |
C6 |
H11 |
121.322 |
|
C3 |
C6 |
H12 |
121.322 |
|
H7 |
C4 |
H8 |
117.356 |
|
H9 |
C5 |
H10 |
117.356 |
|
H11 |
C6 |
H12 |
117.356 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.