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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.105520
HF Energy0.105520
Nuclear repulsion energy17.701544
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 PM3
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 ?a 6064 5906 56725.40 206951.60 0.75 0.86
2 ?a 6064 5906 56725.40 206951.60 0.75 0.86
2 ?a 3576 3483 1047.77 198481.60 0.75 0.86
3 ?a 2216 2158 553.58 1644.38 0.75 0.86
3 ?a 2216 2158 553.58 1644.38 0.75 0.86
3 ?a 1458 1420 522.45 403444.00 0.75 0.86
4 T2 3510 3419 0.00 2829.36 0.19 0.32
4 T2 1741 1696 0.00 336260.50 0.75 0.86
4 T2 1602 1561 0.00 1521830.00 0.12 0.21

Unscaled Zero Point Vibrational Energy (zpe) 14223.6 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 13853.8 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 PM3
ABC
6.02963 6.02963 6.02963

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.589 0.589 0.589
H3 -0.589 -0.589 0.589
H4 -0.589 0.589 -0.589
H5 0.589 -0.589 -0.589

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.01991.01991.01991.0199
H21.01991.66561.66561.6656
H31.01991.66561.66561.6656
H41.01991.66561.66561.6656
H51.01991.66561.66561.6656

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