|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H6 (Cyclobutene)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2 INChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N
TPSSh/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6715 |
0.8139 |
|
0.8139 |
0.6715 |
0.0000 |
| C2 |
0.0000 |
-0.6715 |
0.8139 |
|
0.8139 |
-0.6715 |
0.0000 |
| C3 |
0.0000 |
0.7842 |
-0.6987 |
|
-0.6987 |
0.7842 |
0.0000 |
| C4 |
0.0000 |
-0.7842 |
-0.6987 |
|
-0.6987 |
-0.7842 |
0.0000 |
| H5 |
0.0000 |
1.4221 |
1.6006 |
|
1.6006 |
1.4221 |
0.0000 |
| H6 |
0.0000 |
-1.4221 |
1.6006 |
|
1.6006 |
-1.4221 |
0.0000 |
| H7 |
0.8905 |
1.2434 |
-1.1458 |
|
-1.1458 |
1.2434 |
0.8905 |
| H8 |
-0.8905 |
-1.2434 |
-1.1458 |
|
-1.1458 |
-1.2434 |
-0.8905 |
| H9 |
-0.8905 |
1.2434 |
-1.1458 |
|
-1.1458 |
1.2434 |
-0.8905 |
| H10 |
0.8905 |
-1.2434 |
-1.1458 |
|
-1.1458 |
-1.2434 |
0.8905 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3429 |
1.5168 |
2.0993 |
1.0873 |
2.2365 |
2.2272 |
2.8810 |
2.2272 |
2.8810 |
| C2 |
1.3429 |
| 2.0993 |
1.5168 |
2.2365 |
1.0873 |
2.8810 |
2.2272 |
2.8810 |
2.2272 |
| C3 |
1.5168 |
2.0993 |
|
1.5684 |
2.3861 |
3.1866 |
1.0971 |
2.2592 |
1.0971 |
2.2592 |
| C4 |
2.0993 |
1.5168 |
1.5684 |
| 3.1866 |
2.3861 |
2.2592 |
1.0971 |
2.2592 |
1.0971 |
| H5 |
1.0873 |
2.2365 |
2.3861 |
3.1866 |
| 2.8443 |
2.8926 |
3.9294 |
2.8926 |
3.9294 |
| H6 |
2.2365 |
1.0873 |
3.1866 |
2.3861 |
2.8443 |
| 3.9294 |
2.8926 |
3.9294 |
2.8926 |
| H7 |
2.2272 |
2.8810 |
1.0971 |
2.2592 |
2.8926 |
3.9294 |
| 3.0587 |
1.7810 |
2.4867 |
| H8 |
2.8810 |
2.2272 |
2.2592 |
1.0971 |
3.9294 |
2.8926 |
3.0587 |
| 2.4867 |
1.7810 |
| H9 |
2.2272 |
2.8810 |
1.0971 |
2.2592 |
2.8926 |
3.9294 |
1.7810 |
2.4867 |
| 3.0587 |
| H10 |
2.8810 |
2.2272 |
2.2592 |
1.0971 |
3.9294 |
2.8926 |
2.4867 |
1.7810 |
3.0587 |
|
Maximum atom distance is 3.9294Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.262 |
|
C1 |
C3 |
C4 |
85.738 |
|
C2 |
C1 |
C3 |
94.262 |
|
C2 |
C4 |
C3 |
85.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.658 |
|
C1 |
C3 |
H7 |
115.941 |
|
C1 |
C3 |
H9 |
115.941 |
|
C2 |
C1 |
H5 |
133.658 |
|
C2 |
C4 |
H8 |
115.941 |
|
C2 |
C4 |
H10 |
115.941 |
|
C3 |
C1 |
H5 |
132.079 |
|
C3 |
C4 |
H8 |
114.740 |
|
C3 |
C4 |
H10 |
114.740 |
|
C4 |
C2 |
H6 |
132.079 |
|
C4 |
C3 |
H7 |
114.740 |
|
C4 |
C3 |
H9 |
114.740 |
|
H7 |
C3 |
H9 |
108.521 |
|
H8 |
C4 |
H10 |
108.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.