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Geometry for C3H2N2 (Malononitrile) 1A1 C2V

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

CID/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 0.8425   0.8425 0.0000 0.0000
C2 0.0000 1.2286 0.0241   0.0241 0.0000 1.2286
C3 0.0000 -1.2286 0.0241   0.0241 0.0000 -1.2286
H4 0.8811 0.0000 1.4930   1.4930 0.8811 0.0000
H5 -0.8811 0.0000 1.4930   1.4930 -0.8811 0.0000
N6 0.0000 2.2162 -0.5950   -0.5950 0.0000 2.2162
N7 0.0000 -2.2162 -0.5950   -0.5950 0.0000 -2.2162
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4762 1.4762 1.0952 1.0952 2.6416 2.6416
C2 1.4762 2.4572 2.1079 2.1079 1.1656 3.5000
C3 1.4762 2.4572 2.1079 2.1079 3.5000 1.1656
H4 1.0952 2.1079 2.1079 1.7622 3.1698 3.1698
H5 1.0952 2.1079 2.1079 1.7622 3.1698 3.1698
N6 2.6416 1.1656 3.5000 3.1698 3.1698 4.4324
N7 2.6416 3.5000 1.1656 3.1698 3.1698 4.4324
Maximum atom distance is 4.4324Å 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 178.412 C1 C3 N7 178.412
C2 C1 C3 112.660
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.225 C2 C1 H5 109.225
C3 C1 H4 109.225 C3 C1 H5 109.225
H4 C1 H5 107.130

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