return to home page 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

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
Maximum atom distance is 3.9661Å between atoms H5 and H8.
picture of Cyclobutene
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.