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

using model chemistry: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-57.025269
Energy at 298.15K 
HF Energy-56.938561
Nuclear repulsion energy15.948970
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 B2PLYP=FULL/cc-pVTZ
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 2910 2782 0.00 2092.11 0.00 0.00
2 E 1532 1464 0.00 1794.02 0.75 0.86
2 E 1532 1464 0.00 1794.02 0.75 0.86
3 T2 2703 2583 1547.29 6386.62 0.75 0.86
3 T2 2703 2583 1547.29 6386.62 0.75 0.86
3 T2 2703 2583 1547.29 6386.62 0.75 0.86
4 T2 1230 1176 0.37 886.90 0.75 0.86
4 T2 1230 1176 0.37 886.90 0.75 0.86
4 T2 1230 1176 0.37 886.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8885.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8492.9 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 B2PLYP=FULL/cc-pVTZ
ABC
5.67928 5.67928 5.67928

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.607 0.607 0.607
H3 -0.607 -0.607 0.607
H4 -0.607 0.607 -0.607
H5 0.607 -0.607 -0.607

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.05091.05091.05091.0509
H21.05091.71621.71621.7162
H31.05091.71621.71621.7162
H41.05091.71621.71621.7162
H51.05091.71621.71621.7162

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