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Geometry for (Methylenecyclopropane) 1A1 C2V

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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6488   1.6488 0.0000 0.0000
C2 0.0000 0.0000 0.3179   0.3179 0.0000 0.0000
H3 0.0000 0.9344 2.2214   2.2214 0.9344 0.0000
H4 0.0000 -0.9344 2.2214   2.2214 -0.9344 0.0000
C5 0.0000 0.7712 -0.9379   -0.9379 0.7712 0.0000
C6 0.0000 -0.7712 -0.9379   -0.9379 -0.7712 0.0000
H7 0.9189 1.2855 -1.2470   -1.2470 1.2855 0.9189
H8 -0.9189 1.2855 -1.2470   -1.2470 1.2855 -0.9189
H9 -0.9189 -1.2855 -1.2470   -1.2470 -1.2855 -0.9189
H10 0.9189 -1.2855 -1.2470   -1.2470 -1.2855 0.9189
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3309 1.0959 1.0959 2.6992 2.6992 3.2988 3.2988 3.2988 3.2988
C2 1.3309 2.1204 2.1204 1.4737 1.4737 2.2239 2.2239 2.2239 2.2239
H3 1.0959 2.1204 1.8688 3.1635 3.5903 3.6052 3.6052 4.2192 4.2192
H4 1.0959 2.1204 1.8688 3.5903 3.1635 4.2192 4.2192 3.6052 3.6052
C5 2.6992 1.4737 3.1635 3.5903 1.5425 1.0974 1.0974 2.2737 2.2737
C6 2.6992 1.4737 3.5903 3.1635 1.5425 2.2737 2.2737 1.0974 1.0974
H7 3.2988 2.2239 3.6052 4.2192 1.0974 2.2737 1.8377 3.1602 2.5710
H8 3.2988 2.2239 3.6052 4.2192 1.0974 2.2737 1.8377 2.5710 3.1602
H9 3.2988 2.2239 4.2192 3.6052 2.2737 1.0974 3.1602 2.5710 1.8377
H10 3.2988 2.2239 4.2192 3.6052 2.2737 1.0974 2.5710 3.1602 1.8377
Maximum atom distance is 4.2192Å 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 148.445 C1 C2 C6 148.445
C2 C5 C6 58.445 C2 C6 C5 58.445
C5 C2 C6 63.110
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.501 C2 C1 H4 121.501
C2 C5 H7 119.027 C2 C5 H8 119.027
C2 C6 H9 119.027 C2 C6 H10 119.027
H3 C1 H4 116.998 C5 C6 H9 117.944
C5 C6 H10 117.944 C6 C5 H7 117.944
C6 C5 H8 117.944 H7 C5 H8 113.714
H9 C6 H10 113.714

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