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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/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1828 0.0000   0.1613 0.0860 0.0000
C2 -0.0693 -1.3353 0.0000   -1.1456 -0.6895 0.0000
C3 1.1563 -0.4364 0.0000   -0.9292 0.8150 0.0000
C4 -0.8179 1.4136 0.0000   1.6322 -0.0566 0.0000
H5 -0.3573 -1.8703 0.9242   -1.4822 -1.1953 0.9242
H6 -0.3573 -1.8703 -0.9242   -1.4822 -1.1953 -0.9242
H7 2.2466 -0.4049 0.0000   -1.4143 1.7919 0.0000
H8 -0.1879 2.3212 0.0000   2.1366 0.9264 0.0000
H9 -1.4793 1.4383 -0.8882   1.9652 -0.6285 -0.8882
H10 -1.4793 1.4383 0.8882   1.9652 -0.6285 0.8882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.5197 1.3117 1.4778 2.2797 2.2797 2.3222 2.1466 2.1339 2.1339
C2 1.5197 1.5199 2.8490 1.1060 1.1060 2.4959 3.6584 3.2357 3.2357
C3 1.3117 1.5199 2.7056 2.2806 2.2806 1.0907 3.0678 3.3541 3.3541
C4 1.4778 2.8490 2.7056 3.4424 3.4424 3.5634 1.1048 1.1077 1.1077
H5 2.2797 1.1060 2.2806 3.4424 1.8484 3.1277 4.2955 3.9358 3.4939
H6 2.2797 1.1060 2.2806 3.4424 1.8484 3.1277 4.2955 3.4939 3.9358
H7 2.3222 2.4959 1.0907 3.5634 3.1277 3.1277 3.6549 4.2507 4.2507
H8 2.1466 3.6584 3.0678 1.1048 4.2955 4.2955 3.6549 1.7989 1.7989
H9 2.1339 3.2357 3.3541 1.1077 3.9358 3.4939 4.2507 1.7989 1.7765
H10 2.1339 3.2357 3.3541 1.1077 3.4939 3.9358 4.2507 1.7989 1.7765
Maximum atom distance is 4.2955Å 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 24.904 C2 C3 C10 72.356
C2 C6 C3 35.358 C3 C2 C6 119.738
C6 C3 C10 86.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 51.130 H1 C2 C6 119.677
C2 C6 H4 49.387 C2 C6 H5 33.323
C3 C6 H4 51.701 C3 C6 H5 66.094
C3 C10 H7 9.436 C3 C10 H8 65.132
C3 C10 H9 74.644 H4 C6 H5 74.427
H7 C10 H8 58.695 H7 C10 H9 77.939
H8 C10 H9 60.412

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