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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

wB97X-D/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6668 0.8117   0.8117 0.6668 0.0000
C2 0.0000 -0.6668 0.8117   0.8117 -0.6668 0.0000
C3 0.0000 0.7816 -0.6980   -0.6980 0.7816 0.0000
C4 0.0000 -0.7816 -0.6980   -0.6980 -0.7816 0.0000
H5 0.0000 1.4125 1.5979   1.5979 1.4125 0.0000
H6 0.0000 -1.4125 1.5979   1.5979 -1.4125 0.0000
H7 0.8891 1.2400 -1.1403   -1.1403 1.2400 0.8891
H8 -0.8891 -1.2400 -1.1403   -1.1403 -1.2400 -0.8891
H9 -0.8891 1.2400 -1.1403   -1.1403 1.2400 -0.8891
H10 0.8891 -1.2400 -1.1403   -1.1403 -1.2400 0.8891
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3335 1.5141 2.0921 1.0836 2.2229 2.2202 2.8699 2.2202 2.8699
C2 1.3335 2.0921 1.5141 2.2229 1.0836 2.8699 2.2202 2.8699 2.2202
C3 1.5141 2.0921 1.5632 2.3810 3.1757 1.0937 2.2524 1.0937 2.2524
C4 2.0921 1.5141 1.5632 3.1757 2.3810 2.2524 1.0937 2.2524 1.0937
H5 1.0836 2.2229 2.3810 3.1757 2.8249 2.8841 3.9146 2.8841 3.9146
H6 2.2229 1.0836 3.1757 2.3810 2.8249 3.9146 2.8841 3.9146 2.8841
H7 2.2202 2.8699 1.0937 2.2524 2.8841 3.9146 3.0516 1.7782 2.4800
H8 2.8699 2.2202 2.2524 1.0937 3.9146 2.8841 3.0516 2.4800 1.7782
H9 2.2202 2.8699 1.0937 2.2524 2.8841 3.9146 1.7782 2.4800 3.0516
H10 2.8699 2.2202 2.2524 1.0937 3.9146 2.8841 2.4800 1.7782 3.0516
Maximum atom distance is 3.9146Å 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 94.350 C1 C3 C4 85.650
C2 C1 C3 94.350 C2 C4 C3 85.650
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 133.487 C1 C3 H7 115.788
C1 C3 H9 115.788 C2 C1 H5 133.487
C2 C4 H8 115.788 C2 C4 H10 115.788
C3 C1 H5 132.163 C3 C4 H8 114.779
C3 C4 H10 114.779 C4 C2 H6 132.163
C4 C3 H7 114.779 C4 C3 H9 114.779
H7 C3 H9 108.758 H8 C4 H10 108.758

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.