|
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
mPW1PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6678 |
0.8108 |
|
0.8108 |
0.6678 |
0.0000 |
| C2 |
0.0000 |
-0.6678 |
0.8108 |
|
0.8108 |
-0.6678 |
0.0000 |
| C3 |
0.0000 |
0.7811 |
-0.6961 |
|
-0.6961 |
0.7811 |
0.0000 |
| C4 |
0.0000 |
-0.7811 |
-0.6961 |
|
-0.6961 |
-0.7811 |
0.0000 |
| H5 |
0.0000 |
1.4173 |
1.5935 |
|
1.5935 |
1.4173 |
0.0000 |
| H6 |
0.0000 |
-1.4173 |
1.5935 |
|
1.5935 |
-1.4173 |
0.0000 |
| H7 |
0.8878 |
1.2401 |
-1.1410 |
|
-1.1410 |
1.2401 |
0.8878 |
| H8 |
-0.8878 |
-1.2401 |
-1.1410 |
|
-1.1410 |
-1.2401 |
-0.8878 |
| H9 |
-0.8878 |
1.2401 |
-1.1410 |
|
-1.1410 |
1.2401 |
-0.8878 |
| H10 |
0.8878 |
-1.2401 |
-1.1410 |
|
-1.1410 |
-1.2401 |
0.8878 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3356 |
1.5111 |
2.0905 |
1.0837 |
2.2272 |
2.2193 |
2.8702 |
2.2193 |
2.8702 |
| C2 |
1.3356 |
| 2.0905 |
1.5111 |
2.2272 |
1.0837 |
2.8702 |
2.2193 |
2.8702 |
2.2193 |
| C3 |
1.5111 |
2.0905 |
|
1.5622 |
2.3763 |
3.1741 |
1.0940 |
2.2520 |
1.0940 |
2.2520 |
| C4 |
2.0905 |
1.5111 |
1.5622 |
| 3.1741 |
2.3763 |
2.2520 |
1.0940 |
2.2520 |
1.0940 |
| H5 |
1.0837 |
2.2272 |
2.3763 |
3.1741 |
| 2.8347 |
2.8805 |
3.9151 |
2.8805 |
3.9151 |
| H6 |
2.2272 |
1.0837 |
3.1741 |
2.3763 |
2.8347 |
| 3.9151 |
2.8805 |
3.9151 |
2.8805 |
| H7 |
2.2193 |
2.8702 |
1.0940 |
2.2520 |
2.8805 |
3.9151 |
| 3.0502 |
1.7756 |
2.4802 |
| H8 |
2.8702 |
2.2193 |
2.2520 |
1.0940 |
3.9151 |
2.8805 |
3.0502 |
| 2.4802 |
1.7756 |
| H9 |
2.2193 |
2.8702 |
1.0940 |
2.2520 |
2.8805 |
3.9151 |
1.7756 |
2.4802 |
| 3.0502 |
| H10 |
2.8702 |
2.2193 |
2.2520 |
1.0940 |
3.9151 |
2.8805 |
2.4802 |
1.7756 |
3.0502 |
|
Maximum atom distance is 3.9151Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.301 |
|
C1 |
C3 |
C4 |
85.699 |
|
C2 |
C1 |
C3 |
94.301 |
|
C2 |
C4 |
C3 |
85.699 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.762 |
|
C1 |
C3 |
H7 |
115.916 |
|
C1 |
C3 |
H9 |
115.916 |
|
C2 |
C1 |
H5 |
133.762 |
|
C2 |
C4 |
H8 |
115.916 |
|
C2 |
C4 |
H10 |
115.916 |
|
C3 |
C1 |
H5 |
131.937 |
|
C3 |
C4 |
H8 |
114.806 |
|
C3 |
C4 |
H10 |
114.806 |
|
C4 |
C2 |
H6 |
131.937 |
|
C4 |
C3 |
H7 |
114.806 |
|
C4 |
C3 |
H9 |
114.806 |
|
H7 |
C3 |
H9 |
108.487 |
|
H8 |
C4 |
H10 |
108.487 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.