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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 C4H4 (cyclobutadiene)
1Ag D2H
1910171554
InChI=1S/C4H4/c1-2-4-3-1/h1-4H INChIKey=HWEQKSVYKBUIIK-UHFFFAOYSA-N
MP2/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6743 |
0.7828 |
|
0.7828 |
0.6743 |
0.0000 |
| C2 |
0.0000 |
0.6743 |
-0.7828 |
|
-0.7828 |
0.6743 |
0.0000 |
| C3 |
0.0000 |
-0.6743 |
0.7828 |
|
0.7828 |
-0.6743 |
0.0000 |
| C4 |
0.0000 |
-0.6743 |
-0.7828 |
|
-0.7828 |
-0.6743 |
0.0000 |
| H5 |
0.0000 |
1.4393 |
1.5446 |
|
1.5446 |
1.4393 |
0.0000 |
| H6 |
0.0000 |
1.4393 |
-1.5446 |
|
-1.5446 |
1.4393 |
0.0000 |
| H7 |
0.0000 |
-1.4393 |
1.5446 |
|
1.5446 |
-1.4393 |
0.0000 |
| H8 |
0.0000 |
-1.4393 |
-1.5446 |
|
-1.5446 |
-1.4393 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5656 |
1.3485 |
2.0663 |
1.0796 |
2.4499 |
2.2467 |
3.1439 |
| C2 |
1.5656 |
| 2.0663 |
1.3485 |
2.4499 |
1.0796 |
3.1439 |
2.2467 |
| C3 |
1.3485 |
2.0663 |
|
1.5656 |
2.2467 |
3.1439 |
1.0796 |
2.4499 |
| C4 |
2.0663 |
1.3485 |
1.5656 |
| 3.1439 |
2.2467 |
2.4499 |
1.0796 |
| H5 |
1.0796 |
2.4499 |
2.2467 |
3.1439 |
| 3.0891 |
2.8787 |
4.2225 |
| H6 |
2.4499 |
1.0796 |
3.1439 |
2.2467 |
3.0891 |
| 4.2225 |
2.8787 |
| H7 |
2.2467 |
3.1439 |
1.0796 |
2.4499 |
2.8787 |
4.2225 |
| 3.0891 |
| H8 |
3.1439 |
2.2467 |
2.4499 |
1.0796 |
4.2225 |
2.8787 |
3.0891 |
|
Maximum atom distance is 4.2225Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.000 |
|
C1 |
C3 |
C4 |
90.000 |
|
C2 |
C1 |
C3 |
90.000 |
|
C2 |
C4 |
C3 |
90.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
134.875 |
|
C1 |
C3 |
H7 |
135.125 |
|
C2 |
C1 |
H5 |
134.875 |
|
C3 |
C1 |
H5 |
135.125 |
|
C4 |
C2 |
H6 |
135.125 |
|
C4 |
C3 |
H7 |
134.875 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.