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Geometry for NH2CN (cyanamide) 1A1 C2V

1910171554
InChI=1S/CH2N2/c2-1-3/h2H2 INChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N

B3LYPultrafine/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.2210   0.2210 0.0000 0.0000
N2 0.0000 0.0000 1.3783   1.3783 0.0000 0.0000
N3 0.0000 0.0000 -1.1059   -1.1059 0.0000 0.0000
H4 0.0000 0.8656 -1.6164   -1.6164 0.8656 0.0000
H5 0.0000 -0.8656 -1.6164   -1.6164 -0.8656 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C1 1.1573 1.3269 2.0310 2.0310
N2 1.1573 2.4842 3.1173 3.1173
N3 1.3269 2.4842 1.0049 1.0049
H4 2.0310 3.1173 1.0049 1.7311
H5 2.0310 3.1173 1.0049 1.7311
Maximum atom distance is 3.1173Å between atoms N2 and H4.
picture of cyanamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 N3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H4 120.530 C1 N3 H5 120.530
H4 N3 H5 118.940

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