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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

PBEPBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1766 0.0000   0.1587 0.0774 0.0000
C2 -0.1060 -1.3509 0.0000   -1.1678 -0.6875 0.0000
C3 1.1461 -0.4818 0.0000   -0.9355 0.8189 0.0000
C4 -0.7819 1.4652 0.0000   1.6597 -0.0604 0.0000
H5 -0.4108 -1.8824 0.9241   -1.5118 -1.1944 0.9241
H6 -0.4108 -1.8824 -0.9241   -1.5118 -1.1944 -0.9241
H7 2.2434 -0.4722 0.0000   -1.4079 1.8093 0.0000
H8 -0.1018 2.3392 0.0000   2.1471 0.9340 0.0000
H9 -1.4350 1.5217 -0.8954   1.9968 -0.6226 -0.8954
H10 -1.4350 1.5217 0.8954   1.9968 -0.6226 0.8954
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5312 1.3218 1.5073 2.2939 2.2939 2.3353 2.1650 2.1611 2.1611
C2 1.5312 1.5242 2.8961 1.1088 1.1088 2.5083 3.6901 3.2894 3.2894
C3 1.3218 1.5242 2.7401 2.2890 2.2890 1.0973 3.0847 3.3879 3.3879
C4 1.5073 2.8961 2.7401 3.4926 3.4926 3.5924 1.1074 1.1097 1.1097
H5 2.2939 1.1088 2.2890 3.4926 1.8483 3.1443 4.3326 3.9935 3.5550
H6 2.2939 1.1088 2.2890 3.4926 1.8483 3.1443 4.3326 3.5550 3.9935
H7 2.3353 2.5083 1.0973 3.5924 3.1443 3.1443 3.6611 4.2788 4.2788
H8 2.1650 3.6901 3.0847 1.1074 4.3326 4.3326 3.6611 1.8020 1.8020
H9 2.1611 3.2894 3.3879 1.1097 3.9935 3.5550 4.2788 1.8020 1.7908
H10 2.1611 3.2894 3.3879 1.1097 3.5550 3.9935 4.2788 1.8020 1.7908
Maximum atom distance is 4.3326Å 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 24.818 C2 C3 C10 73.223
C2 C6 C3 35.239 C3 C2 C6 119.944
C6 C3 C10 87.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 51.267 H1 C2 C6 119.815
C2 C6 H4 49.402 C2 C6 H5 33.543
C3 C6 H4 51.609 C3 C6 H5 66.189
C3 C10 H7 9.652 C3 C10 H8 64.743
C3 C10 H9 74.675 H4 C6 H5 74.657
H7 C10 H8 58.090 H7 C10 H9 77.921
H8 C10 H9 60.206

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