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 NH2NO2 (nitramide)

1910171554

CCSD=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0786 -1.2546 0.0000   -1.2547 0.0000 0.0764
N2 0.0075 0.1431 0.0000   0.1431 0.0000 0.0078
O3 0.0075 0.6852 1.0927   0.6852 1.0927 0.0088
O4 0.0075 0.6852 -1.0927   0.6852 -1.0927 0.0088
H5 -0.3620 -1.5915 -0.8538   -1.5909 -0.8538 -0.3649
H6 -0.3620 -1.5915 0.8538   -1.5909 0.8538 -0.3649
Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N1 1.3995 2.2275 2.2275 1.0182 1.0182
N2 1.3995 1.2198 1.2198 1.9684 1.9684
O3 2.2275 1.2198 2.1853 3.0181 2.3189
O4 2.2275 1.2198 2.1853 2.3189 3.0181
H5 1.0182 1.9684 3.0181 2.3189 1.7077
H6 1.0182 1.9684 2.3189 3.0181 1.7077
Maximum atom distance is 3.0181Å between atoms O3 and H5.
picture of nitramide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 O3 116.353 N1 N2 O4 116.353
O3 N2 O4 127.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 N1 H5 107.969 N2 N1 H6 107.969
H5 N1 H6 113.981

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