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

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-56.430973
Energy at 298.15K 
HF Energy-56.284936
Nuclear repulsion energy15.170988
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/3-21G
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 2529 2529 0.00      
2 E 1366 1366 0.00      
2 E 1366 1366 0.00      
3 T2 1721 1721 1888.45      
3 T2 1721 1721 1888.45      
3 T2 1721 1721 1888.45      
4 T2 708 708 1339.22      
4 T2 708 708 1339.22      
4 T2 708 708 1339.22      

Unscaled Zero Point Vibrational Energy (zpe) 6273.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6273.6 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/3-21G
ABC
5.13873 5.13873 5.13873

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.638 0.638 0.638
H3 -0.638 -0.638 0.638
H4 -0.638 0.638 -0.638
H5 0.638 -0.638 -0.638

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.10481.10481.10481.1048
H21.10481.80421.80421.8042
H31.10481.80421.80421.8042
H41.10481.80421.80421.8042
H51.10481.80421.80421.8042

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