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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-56.414913
Energy at 298.15K 
Nuclear repulsion energy11.948004
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 MP2/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G(2df,p)
ABC
5.11259 5.11259 3.22013

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.120
H2 0.000 0.931 -0.281
H3 0.806 -0.465 -0.281
H4 -0.806 -0.465 -0.281

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01361.01361.0136
H21.01361.61221.6122
H31.01361.61221.6122
H41.01361.61221.6122

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 105.361 H2 N1 H4 105.361
H3 N1 H4 105.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability