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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-12.002273
Energy at 298.15K 
HF Energy-11.869157
Nuclear repulsion energy11.772323
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/CEP-121G
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 2797 2730 0.00 1599.17 0.00 0.00
2 E 1537 1500 0.00 1600.92 0.75 0.86
2 E 1537 1500 0.00 1600.92 0.75 0.86
3 T2 2712 2647 1326.68 2871.76 0.75 0.86
3 T2 2712 2647 1326.68 2871.80 0.75 0.86
3 T2 2712 2647 1326.68 2871.72 0.75 0.86
4 T2 1329 1297 8.52 710.13 0.75 0.86
4 T2 1329 1297 8.52 710.13 0.75 0.86
4 T2 1329 1297 8.52 710.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8996.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8780.4 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/CEP-121G
ABC
5.53876 5.53876 5.53876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.614 0.614 0.614
H3 -0.614 -0.614 0.614
H4 -0.614 0.614 -0.614
H5 0.614 -0.614 -0.614

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.06421.06421.06421.0642
H21.06421.73781.73781.7378
H31.06421.73781.73781.7378
H41.06421.73781.73781.7378
H51.06421.73781.73781.7378

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