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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

TPSSh/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1803 0.0000   0.1603 -0.0825 0.0000
C2 -0.0390 -1.3302 0.0000   -1.2006 0.5742 0.0000
C3 1.1566 -0.4144 0.0000   0.1609 1.2181 0.0000
C4 -0.8450 1.3945 0.0000   0.8531 -1.3895 0.0000
H5 -0.3172 -1.8674 0.9131   -1.8055 0.5726 0.9131
H6 -0.3172 -1.8674 -0.9131   -1.8055 0.5726 -0.9131
H7 2.2345 -0.3634 0.0000   0.6996 2.1530 0.0000
H8 -0.2399 2.3056 0.0000   1.9402 -1.2685 0.0000
H9 -1.4980 1.4059 -0.8807   0.5645 -1.9753 -0.8807
H10 -1.4980 1.4059 0.8807   0.5645 -1.9753 0.8807
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5110 1.3006 1.4793 2.2643 2.2643 2.2996 2.1389 2.1265 2.1265
C2 1.5110 1.5061 2.8415 1.0953 1.0953 2.4705 3.6414 3.2235 3.2235
C3 1.3006 1.5061 2.6979 2.2621 2.2621 1.0790 3.0576 3.3371 3.3371
C4 1.4793 2.8415 2.6979 3.4281 3.4281 3.5459 1.0938 1.0964 1.0964
H5 2.2643 1.0953 2.2621 3.4281 1.8262 3.0995 4.2725 3.9149 3.4799
H6 2.2643 1.0953 2.2621 3.4281 1.8262 3.0995 4.2725 3.4799 3.9149
H7 2.2996 2.4705 1.0790 3.5459 3.0995 3.0995 3.6395 4.2234 4.2234
H8 2.1389 3.6414 3.0576 1.0938 4.2725 4.2725 3.6395 1.7799 1.7799
H9 2.1265 3.2235 3.3371 1.0964 3.9149 3.4799 4.2234 1.7799 1.7615
H10 2.1265 3.2235 3.3371 1.0964 3.4799 3.9149 4.2234 1.7799 1.7615
Maximum atom distance is 4.2725Å 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 24.794 C2 C3 C10 72.554
C2 C6 C3 35.214 C3 C2 C6 119.992
C6 C3 C10 86.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 51.069 H1 C2 C6 119.788
C2 C6 H4 49.492 C2 C6 H5 33.525
C3 C6 H4 51.803 C3 C6 H5 66.194
C3 C10 H7 9.403 C3 C10 H8 65.346
C3 C10 H9 74.697 H4 C6 H5 74.553
H7 C10 H8 58.930 H7 C10 H9 77.963
H8 C10 H9 60.342

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