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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

B1B95/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 0.0000 1.6365   1.6365 0.0000 0.0000
C2 0.0000 0.0000 0.3150   0.3150 0.0000 0.0000
H3 0.0000 0.9309 2.2010   2.2010 0.9309 0.0000
H4 0.0000 -0.9309 2.2010   2.2010 -0.9309 0.0000
C5 0.0000 0.7659 -0.9312   -0.9312 0.7659 0.0000
C6 0.0000 -0.7659 -0.9312   -0.9312 -0.7659 0.0000
H7 0.9154 1.2715 -1.2342   -1.2342 1.2715 0.9154
H8 -0.9154 1.2715 -1.2342   -1.2342 1.2715 -0.9154
H9 -0.9154 -1.2715 -1.2342   -1.2342 -1.2715 -0.9154
H10 0.9154 -1.2715 -1.2342   -1.2342 -1.2715 0.9154
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3215 1.0887 1.0887 2.6794 2.6794 3.2703 3.2703 3.2703 3.2703
C2 1.3215 2.1033 2.1033 1.4627 1.4627 2.2033 2.2033 2.2033 2.2033
H3 1.0887 2.1033 1.8618 3.1365 3.5622 3.5713 3.5713 4.1819 4.1819
H4 1.0887 2.1033 1.8618 3.5622 3.1365 4.1819 4.1819 3.5713 3.5713
C5 2.6794 1.4627 3.1365 3.5622 1.5318 1.0887 1.0887 2.2540 2.2540
C6 2.6794 1.4627 3.5622 3.1365 1.5318 2.2540 2.2540 1.0887 1.0887
H7 3.2703 2.2033 3.5713 4.1819 1.0887 2.2540 1.8308 3.1334 2.5429
H8 3.2703 2.2033 3.5713 4.1819 1.0887 2.2540 1.8308 2.5429 3.1334
H9 3.2703 2.2033 4.1819 3.5713 2.2540 1.0887 3.1334 2.5429 1.8308
H10 3.2703 2.2033 4.1819 3.5713 2.2540 1.0887 2.5429 3.1334 1.8308
Maximum atom distance is 4.1819Å 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 148.424 C1 C2 C6 148.424
C2 C5 C6 58.424 C2 C6 C5 58.424
C5 C2 C6 63.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.233 C2 C1 H4 121.233
C2 C5 H7 118.703 C2 C5 H8 118.703
C2 C6 H9 118.703 C2 C6 H10 118.703
H3 C1 H4 117.534 C5 C6 H9 117.668
C5 C6 H10 117.668 C6 C5 H7 117.668
C6 C5 H8 117.668 H7 C5 H8 114.446
H9 C6 H10 114.446

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