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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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1800 0.0000   0.1558 -0.0902 0.0000
C2 -0.0361 -1.3267 0.0000   -1.1663 0.6334 0.0000
C3 1.1551 -0.4108 0.0000   0.2232 1.2054 0.0000
C4 -0.8456 1.3883 0.0000   0.7779 -1.4273 0.0000
H5 -0.3143 -1.8659 0.9134   -1.7723 0.6628 0.9134
H6 -0.3143 -1.8659 -0.9134   -1.7723 0.6628 -0.9134
H7 2.2342 -0.3580 0.0000   0.8095 2.1130 0.0000
H8 -0.2446 2.3035 0.0000   1.8711 -1.3657 0.0000
H9 -1.5005 1.4007 -0.8807   0.4606 -2.0004 -0.8807
H10 -1.5005 1.4007 0.8807   0.4606 -2.0004 0.8807
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5071 1.2974 1.4748 2.2625 2.2625 2.2981 2.1376 2.1254 2.1254
C2 1.5071 1.5026 2.8331 1.0966 1.0966 2.4684 3.6362 3.2185 3.2185
C3 1.2974 1.5026 2.6906 2.2607 2.2607 1.0805 3.0540 3.3330 3.3330
C4 1.4748 2.8331 2.6906 3.4215 3.4215 3.5405 1.0950 1.0976 1.0976
H5 2.2625 1.0966 2.2607 3.4215 1.8268 3.0989 4.2689 3.9111 3.4755
H6 2.2625 1.0966 2.2607 3.4215 1.8268 3.0989 4.2689 3.4755 3.9111
H7 2.2981 2.4684 1.0805 3.5405 3.0989 3.0989 3.6371 4.2210 4.2210
H8 2.1376 3.6362 3.0540 1.0950 4.2689 4.2689 3.6371 1.7799 1.7799
H9 2.1254 3.2185 3.3330 1.0976 3.9111 3.4755 4.2210 1.7799 1.7614
H10 2.1254 3.2185 3.3330 1.0976 3.4755 3.9111 4.2210 1.7799 1.7614
Maximum atom distance is 4.2689Å 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 24.825 C2 C3 C10 72.523
C2 C6 C3 35.121 C3 C2 C6 120.054
C6 C3 C10 86.489
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 51.070 H1 C2 C6 119.849
C2 C6 H4 49.405 C2 C6 H5 33.595
C3 C6 H4 51.747 C3 C6 H5 66.169
C3 C10 H7 9.413 C3 C10 H8 65.339
C3 C10 H9 74.679 H4 C6 H5 74.516
H7 C10 H8 58.922 H7 C10 H9 77.957
H8 C10 H9 60.343

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