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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/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 0.8398   0.0000 0.0000 0.8398
C2 0.0000 1.2217 0.0195   0.3035 -1.1834 0.0195
C3 0.0000 -1.2217 0.0195   -0.3035 1.1834 0.0195
H4 0.8764 0.0000 1.4760   -0.8489 -0.2177 1.4760
H5 -0.8764 0.0000 1.4760   0.8489 0.2177 1.4760
N6 0.0000 2.1784 -0.5875   0.5412 -2.1101 -0.5875
N7 0.0000 -2.1784 -0.5875   -0.5412 2.1101 -0.5875
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 N6 N7
C1 1.4715 1.4715 1.0829 1.0829 2.6043 2.6043
C2 1.4715 2.4434 2.0933 2.0933 1.1330 3.4538
C3 1.4715 2.4434 2.0933 2.0933 3.4538 1.1330
H4 1.0829 2.0933 2.0933 1.7527 3.1259 3.1259
H5 1.0829 2.0933 2.0933 1.7527 3.1259 3.1259
N6 2.6043 1.1330 3.4538 3.1259 3.1259 4.3567
N7 2.6043 3.4538 1.1330 3.1259 3.1259 4.3567
Maximum atom distance is 4.3567Å 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 178.520 C1 C3 N7 178.520
C2 C1 C3 112.245
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.116 C2 C1 H5 109.116
C3 C1 H4 109.116 C3 C1 H5 109.116
H4 C1 H5 108.042

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