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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

B2PLYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1794 0.0000   0.1567 -0.0873 0.0000
C2 -0.0462 -1.3314 0.0000   -1.1855 0.6077 0.0000
C3 1.1573 -0.4151 0.0000   0.2008 1.2130 0.0000
C4 -0.8410 1.3960 0.0000   0.8101 -1.4141 0.0000
H5 -0.3215 -1.8632 0.9122   -1.7841 0.6260 0.9122
H6 -0.3215 -1.8632 -0.9122   -1.7841 0.6260 -0.9122
H7 2.2329 -0.3674 0.0000   0.7659 2.1294 0.0000
H8 -0.2302 2.3006 0.0000   1.8976 -1.3210 0.0000
H9 -1.4902 1.4097 -0.8798   0.5061 -1.9880 -0.8798
H10 -1.4902 1.4097 0.8798   0.5061 -1.9880 0.8798
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5115 1.3011 1.4789 2.2600 2.2600 2.2989 2.1337 2.1233 2.1233
C2 1.5115 1.5127 2.8408 1.0912 1.0912 2.4746 3.6367 3.2207 3.2207
C3 1.3011 1.5127 2.6969 2.2619 2.2619 1.0766 3.0496 3.3337 3.3337
C4 1.4789 2.8408 2.6969 3.4241 3.4241 3.5437 1.0915 1.0936 1.0936
H5 2.2600 1.0912 2.2619 3.4241 1.8245 3.0975 4.2635 3.9102 3.4755
H6 2.2600 1.0912 2.2619 3.4241 1.8245 3.0975 4.2635 3.4755 3.9102
H7 2.2989 2.4746 1.0766 3.5437 3.0975 3.0975 3.6312 4.2183 4.2183
H8 2.1337 3.6367 3.0496 1.0915 4.2635 4.2635 3.6312 1.7764 1.7764
H9 2.1233 3.2207 3.3337 1.0936 3.9102 3.4755 4.2183 1.7764 1.7597
H10 2.1233 3.2207 3.3337 1.0936 3.4755 3.9102 4.2183 1.7764 1.7597
Maximum atom distance is 4.2635Å 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 24.767 C2 C3 C10 72.525
C2 C6 C3 35.501 C3 C2 C6 119.732
C6 C3 C10 86.425
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 50.963 H1 C2 C6 119.657
C2 C6 H4 49.586 C2 C6 H5 33.282
C3 C6 H4 51.855 C3 C6 H5 66.215
C3 C10 H7 9.387 C3 C10 H8 65.196
C3 C10 H9 74.697 H4 C6 H5 74.549
H7 C10 H8 58.797 H7 C10 H9 77.961
H8 C10 H9 60.310

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