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Geometry for C3H2N2 (Malononitrile) 1A1 C2V

1910171554
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2 INChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8421   0.8421 0.0000 0.0000
C2 0.0000 1.2339 0.0273   0.0273 0.0000 1.2339
C3 0.0000 -1.2339 0.0273   0.0273 0.0000 -1.2339
H4 0.8934 0.0000 1.5029   1.5029 0.8934 0.0000
H5 -0.8934 0.0000 1.5029   1.5029 -0.8934 0.0000
N6 0.0000 2.2249 -0.5990   -0.5990 0.0000 2.2249
N7 0.0000 -2.2249 -0.5990   -0.5990 0.0000 -2.2249
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4786 1.4786 1.1113 1.1113 2.6509 2.6509
C2 1.4786 2.4677 2.1209 2.1209 1.1724 3.5151
C3 1.4786 2.4677 2.1209 2.1209 3.5151 1.1724
H4 1.1113 2.1209 2.1209 1.7869 3.1885 3.1885
H5 1.1113 2.1209 2.1209 1.7869 3.1885 3.1885
N6 2.6509 1.1724 3.5151 3.1885 3.1885 4.4499
N7 2.6509 3.5151 1.1724 3.1885 3.1885 4.4499
Maximum atom distance is 4.4499Å between atoms N6 and N7.
picture of Malononitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N6 178.853 C1 C3 N7 178.853
C2 C1 C3 113.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.128 C2 C1 H5 109.128
C3 C1 H4 109.128 C3 C1 H5 109.128
H4 C1 H5 107.023

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