return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H2N2 (Malononitrile) 1A1 C2V

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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8516   0.8516 0.0000 0.0000
C2 0.0000 1.2375 0.0280   0.0280 0.0000 1.2375
C3 0.0000 -1.2375 0.0280   0.0280 0.0000 -1.2375
H4 0.8839 0.0000 1.5026   1.5026 0.8839 0.0000
H5 -0.8839 0.0000 1.5026   1.5026 -0.8839 0.0000
N6 0.0000 2.2355 -0.6036   -0.6036 0.0000 2.2355
N7 0.0000 -2.2355 -0.6036   -0.6036 0.0000 -2.2355
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4865 1.4865 1.0977 1.0977 2.6674 2.6674
C2 1.4865 2.4749 2.1182 2.1182 1.1811 3.5300
C3 1.4865 2.4749 2.1182 2.1182 3.5300 1.1811
H4 1.0977 2.1182 2.1182 1.7677 3.1961 3.1961
H5 1.0977 2.1182 2.1182 1.7677 3.1961 3.1961
N6 2.6674 1.1811 3.5300 3.1961 3.1961 4.4711
N7 2.6674 3.5300 1.1811 3.1961 3.1961 4.4711
Maximum atom distance is 4.4711Å 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 178.681 C1 C3 N7 178.681
C2 C1 C3 112.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.182 C2 C1 H5 109.182
C3 C1 H4 109.182 C3 C1 H5 109.182
H4 C1 H5 107.254

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