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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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1732 0.0000   0.1500 0.0866 0.0000
C2 -0.0176 -1.3286 0.0000   -1.1420 -0.6792 0.0000
C3 1.1546 -0.3873 0.0000   -0.9126 0.8065 0.0000
C4 -0.8659 1.3775 0.0000   1.6259 -0.0615 0.0000
H5 -0.2821 -1.8666 0.9095   -1.4758 -1.1773 0.9095
H6 -0.2821 -1.8666 -0.9095   -1.4758 -1.1773 -0.9095
H7 2.2256 -0.3153 0.0000   -1.3854 1.7701 0.0000
H8 -0.2683 2.2880 0.0000   2.1158 0.9111 0.0000
H9 -1.5100 1.3760 -0.8802   1.9465 -0.6202 -0.8802
H10 -1.5100 1.3760 0.8802   1.9465 -0.6202 0.8802
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5019 1.2835 1.4833 2.2512 2.2512 2.2786 2.1317 2.1217 2.1217
C2 1.5019 1.5033 2.8360 1.0893 1.0893 2.4614 3.6253 3.2120 3.2120
C3 1.2835 1.5033 2.6828 2.2538 2.2538 1.0734 3.0302 3.3142 3.3142
C4 1.4833 2.8360 2.6828 3.4194 3.4194 3.5246 1.0890 1.0907 1.0907
H5 2.2512 1.0893 2.2538 3.4194 1.8190 3.0859 4.2530 3.9020 3.4674
H6 2.2512 1.0893 2.2538 3.4194 1.8190 3.0859 4.2530 3.4674 3.9020
H7 2.2786 2.4614 1.0734 3.5246 3.0859 3.0859 3.6051 4.1940 4.1940
H8 2.1317 3.6253 3.0302 1.0890 4.2530 4.2530 3.6051 1.7743 1.7743
H9 2.1217 3.2120 3.3142 1.0907 3.9020 3.4674 4.1940 1.7743 1.7603
H10 2.1217 3.2120 3.3142 1.0907 3.4674 3.9020 4.1940 1.7743 1.7603
Maximum atom distance is 4.2530Å 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 24.769 C2 C3 C10 72.916
C2 C6 C3 35.323 C3 C2 C6 119.908
C6 C3 C10 86.782
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 50.565 H1 C2 C6 119.783
C2 C6 H4 49.519 C2 C6 H5 33.393
C3 C6 H4 51.595 C3 C6 H5 66.201
C3 C10 H7 9.461 C3 C10 H8 65.107
C3 C10 H9 74.599 H4 C6 H5 74.575
H7 C10 H8 58.657 H7 C10 H9 77.886
H8 C10 H9 60.260

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