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

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-56.921633
Energy at 298.15K 
HF Energy-56.694745
Nuclear repulsion energy16.080093
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 MP3=FULL/aug-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 3076 3076 0.00      
2 E 1611 1611 0.00      
2 E 1611 1611 0.00      
3 T2 3130 3130 701.53      
3 T2 3130 3130 701.53      
3 T2 3130 3130 701.53      
4 T2 1322 1322 164.53      
4 T2 1322 1322 164.53      
4 T2 1322 1322 164.53      

Unscaled Zero Point Vibrational Energy (zpe) 9826.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9826.0 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 MP3=FULL/aug-cc-pVDZ
ABC
5.77305 5.77305 5.77305

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.602 0.602 0.602
H3 -0.602 -0.602 0.602
H4 -0.602 0.602 -0.602
H5 0.602 -0.602 -0.602

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.04241.04241.04241.0424
H21.04241.70221.70221.7022
H31.04241.70221.70221.7022
H41.04241.70221.70221.7022
H51.04241.70221.70221.7022

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