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All results from a given calculation for ND3 (Ammonia-d3)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-56.397889
Energy at 298.15K-56.394001
HF Energy-56.195089
Nuclear repulsion energy11.948477
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G**
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G**
ABC
5.12931 5.12931 3.19689

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.118
H2 0.000 0.934 -0.275
H3 0.809 -0.467 -0.275
H4 -0.809 -0.467 -0.275
X5 0.000 0.000 1.118

Atom - Atom Distances (Å)
  N1 H2 H3 H4 X5
N11.01331.01331.01331.0000
H21.01331.61811.61811.6768
H31.01331.61811.61811.6768
H41.01331.61811.61811.6768
X51.00001.67681.67681.6768

picture of Ammonia-d3 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.964 H2 N1 H4 105.964
H2 N1 X5 112.785 H3 N1 H4 105.964
H3 N1 X5 112.785 H4 N1 X5 112.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability