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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

PBEPBEultrafine/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1812 0.0000   0.1582 0.0882 0.0000
C2 -0.0437 -1.3305 0.0000   -1.1408 -0.6861 0.0000
C3 1.1571 -0.4115 0.0000   -0.9229 0.8103 0.0000
C4 -0.8410 1.3907 0.0000   1.6242 -0.0573 0.0000
H5 -0.3197 -1.8650 0.9193   -1.4732 -1.1875 0.9193
H6 -0.3197 -1.8650 -0.9193   -1.4732 -1.1875 -0.9193
H7 2.2399 -0.3627 0.0000   -1.4075 1.7798 0.0000
H8 -0.2362 2.3075 0.0000   2.1304 0.9174 0.0000
H9 -1.4994 1.4028 -0.8826   1.9554 -0.6265 -0.8826
H10 -1.4994 1.4028 0.8826   1.9554 -0.6265 0.8826
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5123 1.3001 1.4732 2.2659 2.2659 2.3050 2.1394 2.1259 2.1259
C2 1.5123 1.5121 2.8356 1.0987 1.0987 2.4802 3.6430 3.2200 3.2200
C3 1.3001 1.5121 2.6908 2.2669 2.2669 1.0838 3.0552 3.3358 3.3358
C4 1.4732 2.8356 2.6908 3.4230 3.4230 3.5449 1.0983 1.1012 1.1012
H5 2.2659 1.0987 2.2669 3.4230 1.8387 3.1071 4.2734 3.9137 3.4744
H6 2.2659 1.0987 2.2669 3.4230 1.8387 3.1071 4.2734 3.4744 3.9137
H7 2.3050 2.4802 1.0838 3.5449 3.1071 3.1071 3.6415 4.2282 4.2282
H8 2.1394 3.6430 3.0552 1.0983 4.2734 4.2734 3.6415 1.7869 1.7869
H9 2.1259 3.2200 3.3358 1.1012 3.9137 3.4744 4.2282 1.7869 1.7651
H10 2.1259 3.2200 3.3358 1.1012 3.4744 3.9137 4.2282 1.7869 1.7651
Maximum atom distance is 4.2734Å 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 24.902 C2 C3 C10 72.428
C2 C6 C3 35.416 C3 C2 C6 119.682
C6 C3 C10 86.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 50.919 H1 C2 C6 119.577
C2 C6 H4 49.515 C2 C6 H5 33.200
C3 C6 H4 51.716 C3 C6 H5 66.075
C3 C10 H7 9.395 C3 C10 H8 65.273
C3 C10 H9 74.658 H4 C6 H5 74.420
H7 C10 H8 58.877 H7 C10 H9 77.952
H8 C10 H9 60.402

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