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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6276   1.6276 0.0000 0.0000
C2 0.0000 0.0000 0.3297   0.3297 0.0000 0.0000
H3 0.0000 0.9173 2.2017   2.2017 0.9173 0.0000
H4 0.0000 -0.9173 2.2017   2.2017 -0.9173 0.0000
C5 0.0000 0.7607 -0.9333   -0.9333 0.7607 0.0000
C6 0.0000 -0.7607 -0.9333   -0.9333 -0.7607 0.0000
H7 0.9056 1.2705 -1.2369   -1.2369 1.2705 0.9056
H8 -0.9056 1.2705 -1.2369   -1.2369 1.2705 -0.9056
H9 -0.9056 -1.2705 -1.2369   -1.2369 -1.2705 -0.9056
H10 0.9056 -1.2705 -1.2369   -1.2369 -1.2705 0.9056
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.2979 1.0822 1.0822 2.6714 2.6714 3.2618 3.2618 3.2618 3.2618
C2 1.2979 2.0848 2.0848 1.4743 1.4743 2.2109 2.2109 2.2109 2.2109
H3 1.0822 2.0848 1.8347 3.1389 3.5559 3.5733 3.5733 4.1750 4.1750
H4 1.0822 2.0848 1.8347 3.5559 3.1389 4.1750 4.1750 3.5733 3.5733
C5 2.6714 1.4743 3.1389 3.5559 1.5214 1.0826 1.0826 2.2446 2.2446
C6 2.6714 1.4743 3.5559 3.1389 1.5214 2.2446 2.2446 1.0826 1.0826
H7 3.2618 2.2109 3.5733 4.1750 1.0826 2.2446 1.8111 3.1204 2.5410
H8 3.2618 2.2109 3.5733 4.1750 1.0826 2.2446 1.8111 2.5410 3.1204
H9 3.2618 2.2109 4.1750 3.5733 2.2446 1.0826 3.1204 2.5410 1.8111
H10 3.2618 2.2109 4.1750 3.5733 2.2446 1.0826 2.5410 3.1204 1.8111
Maximum atom distance is 4.1750Å 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 148.938 C1 C2 C6 148.938
C2 C5 C6 58.938 C2 C6 C5 58.938
C5 C2 C6 62.125
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 122.043 C2 C1 H4 122.043
C2 C5 H7 118.893 C2 C5 H8 118.893
C2 C6 H9 118.893 C2 C6 H10 118.893
H3 C1 H4 115.915 C5 C6 H9 118.091
C5 C6 H10 118.091 C6 C5 H7 118.091
C6 C5 H8 118.091 H7 C5 H8 113.533
H9 C6 H10 113.533

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