return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for (Methylenecyclopropane) 1A1 C2V

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

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6326   1.6326 0.0000 0.0000
C2 0.0000 0.0000 0.3166   0.3166 0.0000 0.0000
H3 0.0000 0.9263 2.1979   2.1979 0.9263 0.0000
H4 0.0000 -0.9263 2.1979   2.1979 -0.9263 0.0000
C5 0.0000 0.7653 -0.9300   -0.9300 0.7653 0.0000
C6 0.0000 -0.7653 -0.9300   -0.9300 -0.7653 0.0000
H7 0.9113 1.2718 -1.2328   -1.2328 1.2718 0.9113
H8 -0.9113 1.2718 -1.2328   -1.2328 1.2718 -0.9113
H9 -0.9113 -1.2718 -1.2328   -1.2328 -1.2718 -0.9113
H10 0.9113 -1.2718 -1.2328   -1.2328 -1.2718 0.9113
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3160 1.0852 1.0852 2.6744 2.6744 3.2647 3.2647 3.2647 3.2647
C2 1.3160 2.0970 2.0970 1.4627 1.4627 2.2019 2.2019 2.2019 2.2019
H3 1.0852 2.0970 1.8526 3.1320 3.5560 3.5664 3.5664 4.1751 4.1751
H4 1.0852 2.0970 1.8526 3.5560 3.1320 4.1751 4.1751 3.5664 3.5664
C5 2.6744 1.4627 3.1320 3.5560 1.5305 1.0857 1.0857 2.2520 2.2520
C6 2.6744 1.4627 3.5560 3.1320 1.5305 2.2520 2.2520 1.0857 1.0857
H7 3.2647 2.2019 3.5664 4.1751 1.0857 2.2520 1.8225 3.1291 2.5436
H8 3.2647 2.2019 3.5664 4.1751 1.0857 2.2520 1.8225 2.5436 3.1291
H9 3.2647 2.2019 4.1751 3.5664 2.2520 1.0857 3.1291 2.5436 1.8225
H10 3.2647 2.2019 4.1751 3.5664 2.2520 1.0857 2.5436 3.1291 1.8225
Maximum atom distance is 4.1751Å 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 148.454 C1 C2 C6 148.454
C2 C5 C6 58.454 C2 C6 C5 58.454
C5 C2 C6 63.092
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.396 C2 C1 H4 121.396
C2 C5 H7 118.802 C2 C5 H8 118.802
C2 C6 H9 118.802 C2 C6 H10 118.802
H3 C1 H4 117.208 C5 C6 H9 117.812
C5 C6 H10 117.812 C6 C5 H7 117.812
C6 C5 H8 117.812 H7 C5 H8 114.146
H9 C6 H10 114.146

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