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

using model chemistry: B2PLYP=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-57.047942
Energy at 298.15K 
HF Energy-56.962049
Nuclear repulsion energy16.122819
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/aug-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 3042 2919 0.00 72822.68 0.00 0.00
2 E 1608 1543 0.00 6242.53 0.75 0.86
2 E 1608 1543 0.00 6242.53 0.75 0.86
3 T2 3026 2903 775.37 10882.21 0.75 0.86
3 T2 3026 2903 775.37 10882.21 0.75 0.86
3 T2 3026 2903 775.37 10882.21 0.75 0.86
4 T2 1324 1270 148.76 2531.33 0.75 0.86
4 T2 1324 1270 148.76 2531.33 0.75 0.86
4 T2 1324 1270 148.76 2531.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9652.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9260.6 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
5.80377 5.80377 5.80377

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.600 0.600 0.600
H3 -0.600 -0.600 0.600
H4 -0.600 0.600 -0.600
H5 0.600 -0.600 -0.600

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.03961.03961.03961.0396
H21.03961.69771.69771.6977
H31.03961.69771.69771.6977
H41.03961.69771.69771.6977
H51.03961.69771.69771.6977

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