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Geometry for C3H2N2 (Malononitrile) 1A1 C2V

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

HF/CEP-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 0.8583   0.0000 0.8583 0.0000
C2 0.0000 1.2316 0.0219   1.2316 0.0219 0.0000
C3 0.0000 -1.2316 0.0219   -1.2316 0.0219 0.0000
H4 0.8835 0.0000 1.4885   0.0000 1.4885 0.8835
H5 -0.8835 0.0000 1.4885   0.0000 1.4885 -0.8835
N6 0.0000 2.1987 -0.5992   2.1987 -0.5992 0.0000
N7 0.0000 -2.1987 -0.5992   -2.1987 -0.5992 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4888 1.4888 1.0853 1.0853 2.6379 2.6379
C2 1.4888 2.4633 2.1092 2.1092 1.1493 3.4861
C3 1.4888 2.4633 2.1092 2.1092 3.4861 1.1493
H4 1.0853 2.1092 2.1092 1.7670 3.1581 3.1581
H5 1.0853 2.1092 2.1092 1.7670 3.1581 3.1581
N6 2.6379 1.1493 3.4861 3.1581 3.1581 4.3973
N7 2.6379 3.4861 1.1493 3.1581 3.1581 4.3973
Maximum atom distance is 4.3973Å 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 178.535 C1 C3 N7 178.535
C2 C1 C3 111.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.042 C2 C1 H5 109.042
C3 C1 H4 109.042 C3 C1 H5 109.042
H4 C1 H5 108.992

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