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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=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.
picture of Cyclobutene
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.