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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

B3PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1790 0.0000   0.1599 -0.0804 0.0000
C2 -0.0379 -1.3270 0.0000   -1.2025 0.5624 0.0000
C3 1.1530 -0.4054 0.0000   0.1559 1.2123 0.0000
C4 -0.8440 1.3849 0.0000   0.8579 -1.3763 0.0000
H5 -0.3098 -1.8605 0.9147   -1.8013 0.5593 0.9147
H6 -0.3098 -1.8605 -0.9147   -1.8013 0.5593 -0.9147
H7 2.2292 -0.3527 0.0000   0.6866 2.1500 0.0000
H8 -0.2425 2.2971 0.0000   1.9432 -1.2489 0.0000
H9 -1.4969 1.3942 -0.8795   0.5728 -1.9637 -0.8795
H10 -1.4969 1.3942 0.8795   0.5728 -1.9637 0.8795
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5064 1.2927 1.4719 2.2566 2.2566 2.2918 2.1320 2.1192 2.1192
C2 1.5064 1.5059 2.8291 1.0933 1.0933 2.4676 3.6299 3.2104 3.2104
C3 1.2927 1.5059 2.6820 2.2570 2.2570 1.0775 3.0416 3.3218 3.3218
C4 1.4719 2.8291 2.6820 3.4139 3.4139 3.5304 1.0927 1.0954 1.0954
H5 2.2566 1.0933 2.2570 3.4139 1.8294 3.0914 4.2576 3.9014 3.4646
H6 2.2566 1.0933 2.2570 3.4139 1.8294 3.0914 4.2576 3.4646 3.9014
H7 2.2918 2.4676 1.0775 3.5304 3.0914 3.0914 3.6237 4.2082 4.2082
H8 2.1320 3.6299 3.0416 1.0927 4.2576 4.2576 3.6237 1.7783 1.7783
H9 2.1192 3.2104 3.3218 1.0954 3.9014 3.4646 4.2082 1.7783 1.7590
H10 2.1192 3.2104 3.3218 1.0954 3.4646 3.9014 4.2082 1.7783 1.7590
Maximum atom distance is 4.2576Å 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 24.886 C2 C3 C10 72.580
C2 C6 C3 35.424 C3 C2 C6 119.691
C6 C3 C10 86.533
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 50.825 H1 C2 C6 119.610
C2 C6 H4 49.521 C2 C6 H5 33.210
C3 C6 H4 51.680 C3 C6 H5 66.091
C3 C10 H7 9.397 C3 C10 H8 65.255
C3 C10 H9 74.647 H4 C6 H5 74.458
H7 C10 H8 58.858 H7 C10 H9 77.937
H8 C10 H9 60.359

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