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Geometry for C3H2N2 (Malononitrile) 1A1 C2V

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

wB97X-D/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 0.8448   0.8448 0.0000 0.0000
C2 0.0000 1.2195 0.0264   0.0264 0.0000 1.2195
C3 0.0000 -1.2195 0.0264   0.0264 0.0000 -1.2195
H4 0.8848 0.0000 1.4899   1.4899 0.8848 0.0000
H5 -0.8848 0.0000 1.4899   1.4899 -0.8848 0.0000
N6 0.0000 2.1910 -0.5975   -0.5975 0.0000 2.1910
N7 0.0000 -2.1910 -0.5975   -0.5975 0.0000 -2.1910
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4686 1.4686 1.0950 1.0950 2.6231 2.6231
C2 1.4686 2.4389 2.1004 2.1004 1.1546 3.4671
C3 1.4686 2.4389 2.1004 2.1004 3.4671 1.1546
H4 1.0950 2.1004 2.1004 1.7695 3.1529 3.1529
H5 1.0950 2.1004 2.1004 1.7695 3.1529 3.1529
N6 2.6231 1.1546 3.4671 3.1529 3.1529 4.3821
N7 2.6231 3.4671 1.1546 3.1529 3.1529 4.3821
Maximum atom distance is 4.3821Å 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 178.838 C1 C3 N7 178.838
C2 C1 C3 112.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.167 C2 C1 H5 109.167
C3 C1 H4 109.167 C3 C1 H5 109.167
H4 C1 H5 107.804

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