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Geometry for C4H6 (Methylenecyclopropane) 1A1 C2V

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

B3PW91/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.6304   1.6304 0.0000 0.0000
C2 0.0000 0.0000 0.3151   0.3151 0.0000 0.0000
H3 0.0000 0.9263 2.1936   2.1936 0.9263 0.0000
H4 0.0000 -0.9263 2.1936   2.1936 -0.9263 0.0000
C5 0.0000 0.7656 -0.9283   -0.9283 0.7656 0.0000
C6 0.0000 -0.7656 -0.9283   -0.9283 -0.7656 0.0000
H7 0.9112 1.2704 -1.2301   -1.2301 1.2704 0.9112
H8 -0.9112 1.2704 -1.2301   -1.2301 1.2704 -0.9112
H9 -0.9112 -1.2704 -1.2301   -1.2301 -1.2704 -0.9112
H10 0.9112 -1.2704 -1.2301   -1.2301 -1.2704 0.9112
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3153 1.0841 1.0841 2.6708 2.6708 3.2598 3.2598 3.2598 3.2598
C2 1.3153 2.0945 2.0945 1.4602 1.4602 2.1981 2.1981 2.1981 2.1981
H3 1.0841 2.0945 1.8527 3.1260 3.5509 3.5595 3.5595 4.1686 4.1686
H4 1.0841 2.0945 1.8527 3.5509 3.1260 4.1686 4.1686 3.5595 3.5595
C5 2.6708 1.4602 3.1260 3.5509 1.5311 1.0845 1.0845 2.2509 2.2509
C6 2.6708 1.4602 3.5509 3.1260 1.5311 2.2509 2.2509 1.0845 1.0845
H7 3.2598 2.1981 3.5595 4.1686 1.0845 2.2509 1.8223 3.1267 2.5408
H8 3.2598 2.1981 3.5595 4.1686 1.0845 2.2509 1.8223 2.5408 3.1267
H9 3.2598 2.1981 4.1686 3.5595 2.2509 1.0845 3.1267 2.5408 1.8223
H10 3.2598 2.1981 4.1686 3.5595 2.2509 1.0845 2.5408 3.1267 1.8223
Maximum atom distance is 4.1686Å 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 148.380 C1 C2 C6 148.380
C2 C5 C6 58.380 C2 C6 C5 58.380
C5 C2 C6 63.241
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.299 C2 C1 H4 121.299
C2 C5 H7 118.752 C2 C5 H8 118.752
C2 C6 H9 118.752 C2 C6 H10 118.752
H3 C1 H4 117.402 C5 C6 H9 117.742
C5 C6 H10 117.742 C6 C5 H7 117.742
C6 C5 H8 117.742 H7 C5 H8 114.316
H9 C6 H10 114.316

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