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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/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8531   0.8531 0.0000 0.0000
C2 0.0000 1.2195 0.0297   0.0297 0.0000 1.2195
C3 0.0000 -1.2195 0.0297   0.0297 0.0000 -1.2195
H4 0.8842 0.0000 1.4964   1.4964 0.8842 0.0000
H5 -0.8842 0.0000 1.4964   1.4964 -0.8842 0.0000
N6 0.0000 2.1862 -0.6049   -0.6049 0.0000 2.1862
N7 0.0000 -2.1862 -0.6049   -0.6049 0.0000 -2.1862
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4715 1.4715 1.0935 1.0935 2.6278 2.6278
C2 1.4715 2.4390 2.1024 2.1024 1.1564 3.4643
C3 1.4715 2.4390 2.1024 2.1024 3.4643 1.1564
H4 1.0935 2.1024 2.1024 1.7684 3.1586 3.1586
H5 1.0935 2.1024 2.1024 1.7684 3.1586 3.1586
N6 2.6278 1.1564 3.4643 3.1586 3.1586 4.3724
N7 2.6278 3.4643 1.1564 3.1586 3.1586 4.3724
Maximum atom distance is 4.3724Å 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 179.255 C1 C3 N7 179.255
C2 C1 C3 111.947
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.221 C2 C1 H5 109.221
C3 C1 H4 109.221 C3 C1 H5 109.221
H4 C1 H5 107.922

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