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Geometry for (Methylenecyclopropane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-4-2-3-4/h1-3H2 INChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N

CCSD=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6540   1.6540 0.0000 0.0000
C2 0.0000 0.0000 0.3070   0.3070 0.0000 0.0000
H3 0.0000 0.8959 2.1742   2.1742 0.8959 0.0000
H4 0.0000 -0.8959 2.1742   2.1742 -0.8959 0.0000
C5 0.0000 0.7463 -0.8937   -0.8937 0.7463 0.0000
C6 0.0000 -0.7463 -0.8937   -0.8937 -0.7463 0.0000
H7 0.9185 0.9262 -1.3476   -1.3476 0.9262 0.9185
H8 -0.9185 0.9262 -1.3476   -1.3476 0.9262 -0.9185
H9 -0.9185 -0.9262 -1.3476   -1.3476 -0.9262 -0.9185
H10 0.9185 -0.9262 -1.3476   -1.3476 -0.9262 0.9185
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3469 1.0360 1.0360 2.6547 2.6547 3.2728 3.2728 3.2728 3.2728
C2 1.3469 2.0710 2.0710 1.4138 1.4138 2.1070 2.1070 2.1070 2.1070
H3 1.0360 2.0710 1.7917 3.0716 3.4798 3.6398 3.6398 4.0702 4.0702
H4 1.0360 2.0710 1.7917 3.4798 3.0716 4.0702 4.0702 3.6398 3.6398
C5 2.6547 1.4138 3.0716 3.4798 1.4926 1.0402 1.0402 1.9614 1.9614
C6 2.6547 1.4138 3.4798 3.0716 1.4926 1.9614 1.9614 1.0402 1.0402
H7 3.2728 2.1070 3.6398 4.0702 1.0402 1.9614 1.8371 2.6089 1.8524
H8 3.2728 2.1070 3.6398 4.0702 1.0402 1.9614 1.8371 1.8524 2.6089
H9 3.2728 2.1070 4.0702 3.6398 1.9614 1.0402 2.6089 1.8524 1.8371
H10 3.2728 2.1070 4.0702 3.6398 1.9614 1.0402 1.8524 2.6089 1.8371
Maximum atom distance is 4.0702Å between atoms H3 and H9.
picture of Methylenecyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 148.137 C1 C2 C6 148.137
C2 C5 C6 58.137 C2 C6 C5 58.137
C5 C2 C6 63.726
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.144 C2 C1 H4 120.144
C2 C5 H7 117.508 C2 C5 H8 117.508
C2 C6 H9 117.508 C2 C6 H10 117.508
H3 C1 H4 119.711 C5 C6 H9 99.958
C5 C6 H10 99.958 C6 C5 H7 99.958
C6 C5 H8 99.958 H7 C5 H8 124.015
H9 C6 H10 124.015

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