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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-56.982429
Energy at 298.15K 
HF Energy-56.982429
Nuclear repulsion energy15.235629
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 B97D3/6-31G*
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 2481 2433 0.00 732.52 0.00 0.00
2 E 1294 1268 0.00 448.13 0.75 0.86
2 E 1294 1268 0.00 448.13 0.75 0.86
3 T2 1682 1649 2045.21 1753.36 0.75 0.86
3 T2 1682 1649 2045.21 1753.36 0.75 0.86
3 T2 1682 1649 2045.21 1753.36 0.75 0.86
4 T2 145i 142i 1909.59 2589.66 0.75 0.86
4 T2 145i 142i 1909.59 2589.66 0.75 0.86
4 T2 145i 142i 1909.59 2589.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4839.5 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4744.7 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 B97D3/6-31G*
ABC
5.18261 5.18261 5.18261

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.635 0.635 0.635
H3 -0.635 -0.635 0.635
H4 -0.635 0.635 -0.635
H5 0.635 -0.635 -0.635

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.10011.10011.10011.1001
H21.10011.79651.79651.7965
H31.10011.79651.79651.7965
H41.10011.79651.79651.7965
H51.10011.79651.79651.7965

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 B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.428      
2 H 0.107      
3 H 0.107      
4 H 0.107      
5 H 0.107      


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 -10.039 0.000 0.000
y 0.000 -10.039 0.000
z 0.000 0.000 -10.039
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 6.162 0.000 0.000
y 0.000 6.162 0.000
z 0.000 0.000 6.162


<r2> (average value of r2) Å2
<r2> 11.111
(<r2>)1/2 3.333