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

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-56.985328
Energy at 298.15K 
HF Energy-56.985328
Nuclear repulsion energy15.639925
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 PBEPBE/6-311G*
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 2718 2689 0.00 3752.73 0.00 0.00
2 E 1473 1458 0.00 1202.74 0.75 0.86
2 E 1473 1458 0.00 1202.74 0.75 0.86
3 T2 2394 2369 1995.79 5464.43 0.75 0.86
3 T2 2394 2369 1995.79 5464.43 0.75 0.86
3 T2 2394 2369 1995.79 5464.43 0.75 0.86
4 T2 1125 1113 53.55 982.34 0.75 0.86
4 T2 1125 1113 53.55 982.34 0.75 0.86
4 T2 1125 1113 53.55 982.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8109.6 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8025.3 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 PBEPBE/6-311G*
ABC
5.46132 5.46132 5.46132

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.619 0.619 0.619
H3 -0.619 -0.619 0.619
H4 -0.619 0.619 -0.619
H5 0.619 -0.619 -0.619

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.07171.07171.07171.0717
H21.07171.75011.75011.7501
H31.07171.75011.75011.7501
H41.07171.75011.75011.7501
H51.07171.75011.75011.7501

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
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.596      
2 H 0.149      
3 H 0.149      
4 H 0.149      
5 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.144 0.000 0.000
y 0.000 -11.144 0.000
z 0.000 0.000 -11.144
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.451 0.000 0.000
y 0.000 9.451 0.000
z 0.000 0.000 9.451


<r2> (average value of r2) Å2
<r2> 11.554
(<r2>)1/2 3.399