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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
BLYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6780 |
0.8314 |
|
0.8314 |
0.6780 |
0.0000 |
| C2 |
0.0000 |
-0.6780 |
0.8314 |
|
0.8314 |
-0.6780 |
0.0000 |
| C3 |
0.0000 |
0.8078 |
-0.7164 |
|
-0.7164 |
0.8078 |
0.0000 |
| C4 |
0.0000 |
-0.8078 |
-0.7164 |
|
-0.7164 |
-0.8078 |
0.0000 |
| H5 |
0.0000 |
1.4293 |
1.6192 |
|
1.6192 |
1.4293 |
0.0000 |
| H6 |
0.0000 |
-1.4293 |
1.6192 |
|
1.6192 |
-1.4293 |
0.0000 |
| H7 |
0.9043 |
1.2574 |
-1.1546 |
|
-1.1546 |
1.2574 |
0.9043 |
| H8 |
-0.9043 |
-1.2574 |
-1.1546 |
|
-1.1546 |
-1.2574 |
-0.9043 |
| H9 |
-0.9043 |
1.2574 |
-1.1546 |
|
-1.1546 |
1.2574 |
-0.9043 |
| H10 |
0.9043 |
-1.2574 |
-1.1546 |
|
-1.1546 |
-1.2574 |
0.9043 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3561 |
1.5533 |
2.1456 |
1.0885 |
2.2497 |
2.2579 |
2.9169 |
2.2579 |
2.9169 |
| C2 |
1.3561 |
| 2.1456 |
1.5533 |
2.2497 |
1.0885 |
2.9169 |
2.2579 |
2.9169 |
2.2579 |
| C3 |
1.5533 |
2.1456 |
| 1.6157 |
2.4168 |
3.2341 |
1.1009 |
2.2968 |
1.1009 |
2.2968 |
| C4 |
2.1456 |
1.5533 |
1.6157 |
| 3.2341 |
2.4168 |
2.2968 |
1.1009 |
2.2968 |
1.1009 |
| H5 |
1.0885 |
2.2497 |
2.4168 |
3.2341 |
| 2.8585 |
2.9226 |
3.9661 |
2.9226 |
3.9661 |
| H6 |
2.2497 |
1.0885 |
3.2341 |
2.4168 |
2.8585 |
| 3.9661 |
2.9226 |
3.9661 |
2.9226 |
| H7 |
2.2579 |
2.9169 |
1.1009 |
2.2968 |
2.9226 |
3.9661 |
| 3.0977 |
1.8086 |
2.5149 |
| H8 |
2.9169 |
2.2579 |
2.2968 |
1.1009 |
3.9661 |
2.9226 |
3.0977 |
| 2.5149 |
1.8086 |
| H9 |
2.2579 |
2.9169 |
1.1009 |
2.2968 |
2.9226 |
3.9661 |
1.8086 |
2.5149 |
| 3.0977 |
| H10 |
2.9169 |
2.2579 |
2.2968 |
1.1009 |
3.9661 |
2.9226 |
2.5149 |
1.8086 |
3.0977 |
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Maximum atom distance is 3.9661Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.794 |
|
C1 |
C3 |
C4 |
85.206 |
|
C2 |
C1 |
C3 |
94.794 |
|
C2 |
C4 |
C3 |
85.206 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.640 |
|
C1 |
C3 |
H7 |
115.518 |
|
C1 |
C3 |
H9 |
115.518 |
|
C2 |
C1 |
H5 |
133.640 |
|
C2 |
C4 |
H8 |
115.518 |
|
C2 |
C4 |
H10 |
115.518 |
|
C3 |
C1 |
H5 |
131.566 |
|
C3 |
C4 |
H8 |
114.104 |
|
C3 |
C4 |
H10 |
114.104 |
|
C4 |
C2 |
H6 |
131.566 |
|
C4 |
C3 |
H7 |
114.104 |
|
C4 |
C3 |
H9 |
114.104 |
|
H7 |
C3 |
H9 |
110.457 |
|
H8 |
C4 |
H10 |
110.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.