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All results from a given calculation for NH4 (Ammonium radical)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-56.938264
Energy at 298.15K 
HF Energy-56.694322
Nuclear repulsion energy16.181336
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 MP2/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3088 2913 0.00 23496.39 0.00 0.00
2 E 1751 1652 0.00 62.18 0.75 0.86
2 E 1751 1652 0.00 62.18 0.75 0.86
3 T2 3081 2907 28.07 1163.95 0.75 0.86
3 T2 3081 2907 28.07 1163.96 0.75 0.86
3 T2 3081 2907 28.07 1163.96 0.75 0.86
4 T2 1297 1223 395.15 984.58 0.75 0.86
4 T2 1297 1223 395.15 984.58 0.75 0.86
4 T2 1297 1223 395.15 984.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9862.0 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 9303.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311+G(3df,2p)
ABC
5.84597 5.84597 5.84597

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.598 0.598 0.598
H3 -0.598 -0.598 0.598
H4 -0.598 0.598 -0.598
H5 0.598 -0.598 -0.598

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.03581.03581.03581.0358
H21.03581.69151.69151.6915
H31.03581.69151.69151.6915
H41.03581.69151.69151.6915
H51.03581.69151.69151.6915

picture of Ammonium radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 109.471 H2 N1 H4 109.471
H2 N1 H5 109.471 H3 N1 H4 109.471
H3 N1 H5 109.471 H4 N1 H5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability