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Geometry for C4H6 (Methylenecyclopropane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-4-2-3-4/h1-3H2 INChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6226   1.6226 0.0000 0.0000
C2 0.0000 0.0000 0.3189   0.3189 0.0000 0.0000
H3 0.0000 0.9186 2.1834   2.1834 0.9186 0.0000
H4 0.0000 -0.9186 2.1834   2.1834 -0.9186 0.0000
C5 0.0000 0.7636 -0.9262   -0.9262 0.7636 0.0000
C6 0.0000 -0.7636 -0.9262   -0.9262 -0.7636 0.0000
H7 0.9049 1.2653 -1.2253   -1.2253 1.2653 0.9049
H8 -0.9049 1.2653 -1.2253   -1.2253 1.2653 -0.9049
H9 -0.9049 -1.2653 -1.2253   -1.2253 -1.2653 -0.9049
H10 0.9049 -1.2653 -1.2253   -1.2253 -1.2653 0.9049
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3037 1.0762 1.0762 2.6607 2.6607 3.2451 3.2451 3.2451 3.2451
C2 1.3037 2.0785 2.0785 1.4606 1.4606 2.1919 2.1919 2.1919 2.1919
H3 1.0762 2.0785 1.8371 3.1134 3.5354 3.5437 3.5437 4.1481 4.1481
H4 1.0762 2.0785 1.8371 3.5354 3.1134 4.1481 4.1481 3.5437 3.5437
C5 2.6607 1.4606 3.1134 3.5354 1.5271 1.0771 1.0771 2.2416 2.2416
C6 2.6607 1.4606 3.5354 3.1134 1.5271 2.2416 2.2416 1.0771 1.0771
H7 3.2451 2.1919 3.5437 4.1481 1.0771 2.2416 1.8098 3.1112 2.5306
H8 3.2451 2.1919 3.5437 4.1481 1.0771 2.2416 1.8098 2.5306 3.1112
H9 3.2451 2.1919 4.1481 3.5437 2.2416 1.0771 3.1112 2.5306 1.8098
H10 3.2451 2.1919 4.1481 3.5437 2.2416 1.0771 2.5306 3.1112 1.8098
Maximum atom distance is 4.1481Å between atoms H3 and H9.
picture of Methylenecyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 148.481 C1 C2 C6 148.481
C2 C5 C6 58.481 C2 C6 C5 58.481
C5 C2 C6 63.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.402 C2 C1 H4 121.402
C2 C5 H7 118.701 C2 C5 H8 118.701
C2 C6 H9 118.701 C2 C6 H10 118.701
H3 C1 H4 117.196 C5 C6 H9 117.764
C5 C6 H10 117.764 C6 C5 H7 117.764
C6 C5 H8 117.764 H7 C5 H8 114.317
H9 C6 H10 114.317

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