|
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
MP2=FULL/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6699 |
0.8078 |
|
0.8078 |
0.6699 |
0.0000 |
| C2 |
0.0000 |
-0.6699 |
0.8078 |
|
0.8078 |
-0.6699 |
0.0000 |
| C3 |
0.0000 |
0.7791 |
-0.6945 |
|
-0.6945 |
0.7791 |
0.0000 |
| C4 |
0.0000 |
-0.7791 |
-0.6945 |
|
-0.6945 |
-0.7791 |
0.0000 |
| H5 |
0.0000 |
1.4102 |
1.5883 |
|
1.5883 |
1.4102 |
0.0000 |
| H6 |
0.0000 |
-1.4102 |
1.5883 |
|
1.5883 |
-1.4102 |
0.0000 |
| H7 |
0.8838 |
1.2311 |
-1.1338 |
|
-1.1338 |
1.2311 |
0.8838 |
| H8 |
-0.8838 |
-1.2311 |
-1.1338 |
|
-1.1338 |
-1.2311 |
-0.8838 |
| H9 |
-0.8838 |
1.2311 |
-1.1338 |
|
-1.1338 |
1.2311 |
-0.8838 |
| H10 |
0.8838 |
-1.2311 |
-1.1338 |
|
-1.1338 |
-1.2311 |
0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3398 |
1.5063 |
2.0872 |
1.0758 |
2.2218 |
2.2059 |
2.8574 |
2.2059 |
2.8574 |
| C2 |
1.3398 |
| 2.0872 |
1.5063 |
2.2218 |
1.0758 |
2.8574 |
2.2059 |
2.8574 |
2.2059 |
| C3 |
1.5063 |
2.0872 |
|
1.5582 |
2.3685 |
3.1630 |
1.0855 |
2.2394 |
1.0855 |
2.2394 |
| C4 |
2.0872 |
1.5063 |
1.5582 |
| 3.1630 |
2.3685 |
2.2394 |
1.0855 |
2.2394 |
1.0855 |
| H5 |
1.0758 |
2.2218 |
2.3685 |
3.1630 |
| 2.8205 |
2.8676 |
3.8946 |
2.8676 |
3.8946 |
| H6 |
2.2218 |
1.0758 |
3.1630 |
2.3685 |
2.8205 |
| 3.8946 |
2.8676 |
3.8946 |
2.8676 |
| H7 |
2.2059 |
2.8574 |
1.0855 |
2.2394 |
2.8676 |
3.8946 |
| 3.0309 |
1.7675 |
2.4622 |
| H8 |
2.8574 |
2.2059 |
2.2394 |
1.0855 |
3.8946 |
2.8676 |
3.0309 |
| 2.4622 |
1.7675 |
| H9 |
2.2059 |
2.8574 |
1.0855 |
2.2394 |
2.8676 |
3.8946 |
1.7675 |
2.4622 |
| 3.0309 |
| H10 |
2.8574 |
2.2059 |
2.2394 |
1.0855 |
3.8946 |
2.8676 |
2.4622 |
1.7675 |
3.0309 |
|
Maximum atom distance is 3.8946Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.157 |
|
C1 |
C3 |
C4 |
85.843 |
|
C2 |
C1 |
C3 |
94.157 |
|
C2 |
C4 |
C3 |
85.843 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.484 |
|
C1 |
C3 |
H7 |
115.710 |
|
C1 |
C3 |
H9 |
115.710 |
|
C2 |
C1 |
H5 |
133.484 |
|
C2 |
C4 |
H8 |
115.710 |
|
C2 |
C4 |
H10 |
115.710 |
|
C3 |
C1 |
H5 |
132.359 |
|
C3 |
C4 |
H8 |
114.608 |
|
C3 |
C4 |
H10 |
114.608 |
|
C4 |
C2 |
H6 |
132.359 |
|
C4 |
C3 |
H7 |
114.608 |
|
C4 |
C3 |
H9 |
114.608 |
|
H7 |
C3 |
H9 |
109.005 |
|
H8 |
C4 |
H10 |
109.005 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.