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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-56.851188
Energy at 298.15K 
HF Energy-56.639964
Nuclear repulsion energy15.657698
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/cc-pVDZ
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 2810 2676 0.00 895.05 0.00 0.00
2 E 1451 1382 0.00 518.88 0.75 0.86
2 E 1451 1382 0.00 518.88 0.75 0.86
3 T2 2537 2417 1578.38 130.05 0.75 0.86
3 T2 2537 2417 1578.38 130.05 0.75 0.86
3 T2 2537 2417 1578.38 130.05 0.75 0.86
4 T2 1086 1034 54.34 417.42 0.75 0.86
4 T2 1086 1034 54.34 417.42 0.75 0.86
4 T2 1086 1034 54.34 417.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8289.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 7896.1 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/cc-pVDZ
ABC
5.47374 5.47374 5.47374

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.618 0.618 0.618
H3 -0.618 -0.618 0.618
H4 -0.618 0.618 -0.618
H5 0.618 -0.618 -0.618

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.07051.07051.07051.0705
H21.07051.74811.74811.7481
H31.07051.74811.74811.7481
H41.07051.74811.74811.7481
H51.07051.74811.74811.7481

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