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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
HF/STO-3G
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6565 |
0.7846 |
|
0.7846 |
0.6565 |
0.0000 |
C2 |
0.0000 |
0.6565 |
-0.7846 |
|
-0.7846 |
0.6565 |
0.0000 |
C3 |
0.0000 |
-0.6565 |
0.7846 |
|
0.7846 |
-0.6565 |
0.0000 |
C4 |
0.0000 |
-0.6565 |
-0.7846 |
|
-0.7846 |
-0.6565 |
0.0000 |
H5 |
0.0000 |
1.4362 |
1.5336 |
|
1.5336 |
1.4362 |
0.0000 |
H6 |
0.0000 |
1.4362 |
-1.5336 |
|
-1.5336 |
1.4362 |
0.0000 |
H7 |
0.0000 |
-1.4362 |
1.5336 |
|
1.5336 |
-1.4362 |
0.0000 |
H8 |
0.0000 |
-1.4362 |
-1.5336 |
|
-1.5336 |
-1.4362 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5692 |
1.3129 |
2.0460 |
1.0811 |
2.4458 |
2.2226 |
3.1230 |
C2 |
1.5692 |
| 2.0460 |
1.3129 |
2.4458 |
1.0811 |
3.1230 |
2.2226 |
C3 |
1.3129 |
2.0460 |
|
1.5692 |
2.2226 |
3.1230 |
1.0811 |
2.4458 |
C4 |
2.0460 |
1.3129 |
1.5692 |
| 3.1230 |
2.2226 |
2.4458 |
1.0811 |
H5 |
1.0811 |
2.4458 |
2.2226 |
3.1230 |
| 3.0671 |
2.8723 |
4.2021 |
H6 |
2.4458 |
1.0811 |
3.1230 |
2.2226 |
3.0671 |
| 4.2021 |
2.8723 |
H7 |
2.2226 |
3.1230 |
1.0811 |
2.4458 |
2.8723 |
4.2021 |
| 3.0671 |
H8 |
3.1230 |
2.2226 |
2.4458 |
1.0811 |
4.2021 |
2.8723 |
3.0671 |
|
Maximum atom distance is 4.2021Å
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 |
133.849 |
|
C1 |
C3 |
H7 |
136.151 |
C2 |
C1 |
H5 |
133.849 |
|
C3 |
C1 |
H5 |
136.151 |
C4 |
C2 |
H6 |
136.151 |
|
C4 |
C3 |
H7 |
133.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.