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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H6 (Cyclobutene)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2 INChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N
MP2/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6789 |
0.8312 |
|
0.8312 |
0.6789 |
0.0000 |
| C2 |
0.0000 |
-0.6789 |
0.8312 |
|
0.8312 |
-0.6789 |
0.0000 |
| C3 |
0.0000 |
0.8072 |
-0.7167 |
|
-0.7167 |
0.8072 |
0.0000 |
| C4 |
0.0000 |
-0.8072 |
-0.7167 |
|
-0.7167 |
-0.8072 |
0.0000 |
| H5 |
0.0000 |
1.4223 |
1.6174 |
|
1.6174 |
1.4223 |
0.0000 |
| H6 |
0.0000 |
-1.4223 |
1.6174 |
|
1.6174 |
-1.4223 |
0.0000 |
| H7 |
0.8984 |
1.2516 |
-1.1522 |
|
-1.1522 |
1.2516 |
0.8984 |
| H8 |
-0.8984 |
-1.2516 |
-1.1522 |
|
-1.1522 |
-1.2516 |
-0.8984 |
| H9 |
-0.8984 |
1.2516 |
-1.1522 |
|
-1.1522 |
1.2516 |
-0.8984 |
| H10 |
0.8984 |
-1.2516 |
-1.1522 |
|
-1.1522 |
-1.2516 |
0.8984 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3579 |
1.5532 |
2.1459 |
1.0820 |
2.2435 |
2.2514 |
2.9100 |
2.2514 |
2.9100 |
| C2 |
1.3579 |
| 2.1459 |
1.5532 |
2.2435 |
1.0820 |
2.9100 |
2.2514 |
2.9100 |
2.2514 |
| C3 |
1.5532 |
2.1459 |
| 1.6144 |
2.4138 |
3.2278 |
1.0928 |
2.2881 |
1.0928 |
2.2881 |
| C4 |
2.1459 |
1.5532 |
1.6144 |
| 3.2278 |
2.4138 |
2.2881 |
1.0928 |
2.2881 |
1.0928 |
| H5 |
1.0820 |
2.2435 |
2.4138 |
3.2278 |
| 2.8447 |
2.9166 |
3.9531 |
2.9166 |
3.9531 |
| H6 |
2.2435 |
1.0820 |
3.2278 |
2.4138 |
2.8447 |
| 3.9531 |
2.9166 |
3.9531 |
2.9166 |
| H7 |
2.2514 |
2.9100 |
1.0928 |
2.2881 |
2.9166 |
3.9531 |
| 3.0813 |
1.7969 |
2.5032 |
| H8 |
2.9100 |
2.2514 |
2.2881 |
1.0928 |
3.9531 |
2.9166 |
3.0813 |
| 2.5032 |
1.7969 |
| H9 |
2.2514 |
2.9100 |
1.0928 |
2.2881 |
2.9166 |
3.9531 |
1.7969 |
2.5032 |
| 3.0813 |
| H10 |
2.9100 |
2.2514 |
2.2881 |
1.0928 |
3.9531 |
2.9166 |
2.5032 |
1.7969 |
3.0813 |
|
Maximum atom distance is 3.9531Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.737 |
|
C1 |
C3 |
C4 |
85.263 |
|
C2 |
C1 |
C3 |
94.737 |
|
C2 |
C4 |
C3 |
85.263 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.400 |
|
C1 |
C3 |
H7 |
115.510 |
|
C1 |
C3 |
H9 |
115.510 |
|
C2 |
C1 |
H5 |
133.400 |
|
C2 |
C4 |
H8 |
115.510 |
|
C2 |
C4 |
H10 |
115.510 |
|
C3 |
C1 |
H5 |
131.863 |
|
C3 |
C4 |
H8 |
113.993 |
|
C3 |
C4 |
H10 |
113.993 |
|
C4 |
C2 |
H6 |
131.863 |
|
C4 |
C3 |
H7 |
113.993 |
|
C4 |
C3 |
H9 |
113.993 |
|
H7 |
C3 |
H9 |
110.597 |
|
H8 |
C4 |
H10 |
110.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.