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Geometry for C4H6 (1-Methylcyclopropene) 1A C1

1910171554
InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3 INChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N

CCD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1792 0.0000   0.1618 -0.0772 0.0000
C2 -0.1176 -1.3607 0.0000   -1.2788 0.4798 0.0000
C3 1.1477 -0.4685 0.0000   0.0714 1.2375 0.0000
C4 -0.7739 1.4575 0.0000   0.9822 -1.3261 0.0000
H5 -0.4124 -1.8813 0.9178   -1.8755 0.4379 0.9178
H6 -0.4124 -1.8813 -0.9178   -1.8755 0.4379 -0.9178
H7 2.2302 -0.4525 0.0000   0.5519 2.2077 0.0000
H8 -0.0958 2.3265 0.0000   2.0585 -1.0882 0.0000
H9 -1.4232 1.5215 -0.8902   0.7604 -1.9397 -0.8902
H10 -1.4232 1.5215 0.8902   0.7604 -1.9397 0.8902
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5444 1.3178 1.4943 2.2931 2.2931 2.3179 2.1494 2.1493 2.1493
C2 1.5444 1.5483 2.8936 1.0955 1.0955 2.5173 3.6873 3.2870 3.2870
C3 1.3178 1.5483 2.7206 2.2961 2.2961 1.0826 3.0591 3.3707 3.3707
C4 1.4943 2.8936 2.7206 3.4815 3.4815 3.5598 1.1023 1.1037 1.1037
H5 2.2931 1.0955 2.2961 3.4815 1.8355 3.1411 4.3183 3.9836 3.5499
H6 2.2931 1.0955 2.2961 3.4815 1.8355 3.1411 4.3183 3.5499 3.9836
H7 2.3179 2.5173 1.0826 3.5598 3.1411 3.1411 3.6239 4.2469 4.2469
H8 2.1494 3.6873 3.0591 1.1023 4.3183 4.3183 3.6239 1.7895 1.7895
H9 2.1493 3.2870 3.3707 1.1037 3.9836 3.5499 4.2469 1.7895 1.7804
H10 2.1493 3.2870 3.3707 1.1037 3.5499 3.9836 4.2469 1.7895 1.7804
Maximum atom distance is 4.3183Å between atoms H5 and H8.
picture of 1-Methylcyclopropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 C6 24.513 C2 C3 C10 73.556
C2 C6 C3 35.901 C3 C2 C6 119.586
C6 C3 C10 87.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 50.441 H1 C2 C6 119.623
C2 C6 H4 49.563 C2 C6 H5 33.097
C3 C6 H4 51.324 C3 C6 H5 66.441
C3 C10 H7 9.641 C3 C10 H8 64.434
C3 C10 H9 74.687 H4 C6 H5 74.715
H7 C10 H8 57.773 H7 C10 H9 77.901
H8 C10 H9 60.169

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