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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/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6810 0.8180   0.8180 0.6810 0.0000
C2 0.0000 -0.6810 0.8180   0.8180 -0.6810 0.0000
C3 0.0000 0.7887 -0.7040   -0.7040 0.7887 0.0000
C4 0.0000 -0.7887 -0.7040   -0.7040 -0.7887 0.0000
H5 0.0000 1.4316 1.6144   1.6144 1.4316 0.0000
H6 0.0000 -1.4316 1.6144   1.6144 -1.4316 0.0000
H7 0.8980 1.2463 -1.1491   -1.1491 1.2463 0.8980
H8 -0.8980 -1.2463 -1.1491   -1.1491 -1.2463 -0.8980
H9 -0.8980 1.2463 -1.1491   -1.1491 1.2463 -0.8980
H10 0.8980 -1.2463 -1.1491   -1.1491 -1.2463 0.8980
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3620 1.5258 2.1158 1.0944 2.2577 2.2350 2.8966 2.2350 2.8966
C2 1.3620 2.1158 1.5258 2.2577 1.0944 2.8966 2.2350 2.8966 2.2350
C3 1.5258 2.1158 1.5774 2.4059 3.2101 1.1018 2.2684 1.1018 2.2684
C4 2.1158 1.5258 1.5774 3.2101 2.4059 2.2684 1.1018 2.2684 1.1018
H5 1.0944 2.2577 2.4059 3.2101 2.8632 2.9116 3.9515 2.9116 3.9515
H6 2.2577 1.0944 3.2101 2.4059 2.8632 3.9515 2.9116 3.9515 2.9116
H7 2.2350 2.8966 1.1018 2.2684 2.9116 3.9515 3.0723 1.7960 2.4926
H8 2.8966 2.2350 2.2684 1.1018 3.9515 2.9116 3.0723 2.4926 1.7960
H9 2.2350 2.8966 1.1018 2.2684 2.9116 3.9515 1.7960 2.4926 3.0723
H10 2.8966 2.2350 2.2684 1.1018 3.9515 2.9116 2.4926 1.7960 3.0723
Maximum atom distance is 3.9515Å 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 94.048 C1 C3 C4 85.952
C2 C1 C3 94.048 C2 C4 C3 85.952
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 133.301 C1 C3 H7 115.610
C1 C3 H9 115.610 C2 C1 H5 133.301
C2 C4 H8 115.610 C2 C4 H10 115.610
C3 C1 H5 132.651 C3 C4 H8 114.540
C3 C4 H10 114.540 C4 C2 H6 132.651
C4 C3 H7 114.540 C4 C3 H9 114.540
H7 C3 H9 109.189 H8 C4 H10 109.189

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