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Geometry for C3H2N2 (Malononitrile) 1A1 C2V

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

mPW1PW91/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8327   0.8327 0.0000 0.0000
C2 0.0000 1.2202 0.0282   0.0282 0.0000 1.2202
C3 0.0000 -1.2202 0.0282   0.0282 0.0000 -1.2202
H4 0.8793 0.0000 1.4879   1.4879 0.8793 0.0000
H5 -0.8793 0.0000 1.4879   1.4879 -0.8793 0.0000
N6 0.0000 2.2084 -0.5936   -0.5936 0.0000 2.2084
N7 0.0000 -2.2084 -0.5936   -0.5936 0.0000 -2.2084
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4615 1.4615 1.0966 1.0966 2.6289 2.6289
C2 1.4615 2.4404 2.0959 2.0959 1.1675 3.4845
C3 1.4615 2.4404 2.0959 2.0959 3.4845 1.1675
H4 1.0966 2.0959 2.0959 1.7587 3.1595 3.1595
H5 1.0966 2.0959 2.0959 1.7587 3.1595 3.1595
N6 2.6289 1.1675 3.4845 3.1595 3.1595 4.4167
N7 2.6289 3.4845 1.1675 3.1595 3.1595 4.4167
Maximum atom distance is 4.4167Å 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 178.781 C1 C3 N7 178.781
C2 C1 C3 113.206
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.202 C2 C1 H5 109.202
C3 C1 H4 109.202 C3 C1 H5 109.202
H4 C1 H5 106.616

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