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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 0.8428   0.8428 0.0000 0.0000
C2 0.0000 1.2179 0.0233   0.0233 0.0000 1.2179
C3 0.0000 -1.2179 0.0233   0.0233 0.0000 -1.2179
H4 0.8795 0.0000 1.4846   1.4846 0.8795 0.0000
H5 -0.8795 0.0000 1.4846   1.4846 -0.8795 0.0000
N6 0.0000 2.1881 -0.5933   -0.5933 0.0000 2.1881
N7 0.0000 -2.1881 -0.5933   -0.5933 0.0000 -2.1881
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4680 1.4680 1.0888 1.0888 2.6172 2.6172
C2 1.4680 2.4359 2.0958 2.0958 1.1495 3.4613
C3 1.4680 2.4359 2.0958 2.0958 3.4613 1.1495
H4 1.0888 2.0958 2.0958 1.7591 3.1430 3.1430
H5 1.0888 2.0958 2.0958 1.7591 3.1430 3.1430
N6 2.6172 1.1495 3.4613 3.1430 3.1430 4.3761
N7 2.6172 3.4613 1.1495 3.1430 3.1430 4.3761
Maximum atom distance is 4.3761Å 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 178.502 C1 C3 N7 178.502
C2 C1 C3 112.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.212 C2 C1 H5 109.212
C3 C1 H4 109.212 C3 C1 H5 109.212
H4 C1 H5 107.767

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