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

using model chemistry: MP3=FULL/daug-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 MP3=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-56.992127
Energy at 298.15K 
HF Energy-56.712097
Nuclear repulsion energy16.217935
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/daug-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 3148 3148 0.00      
2 E 1644 1644 0.00      
2 E 1644 1644 0.00      
3 T2 3150 3150 666.92      
3 T2 3150 3150 666.92      
3 T2 3150 3150 666.92      
4 T2 1350 1350 238.56      
4 T2 1350 1350 238.56      
4 T2 1350 1350 238.56      

Unscaled Zero Point Vibrational Energy (zpe) 9967.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9967.5 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/daug-cc-pVTZ
ABC
5.87245 5.87245 5.87245

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.597 0.597 0.597
H3 -0.597 -0.597 0.597
H4 -0.597 0.597 -0.597
H5 0.597 -0.597 -0.597

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.03351.03351.03351.0335
H21.03351.68771.68771.6877
H31.03351.68771.68771.6877
H41.03351.68771.68771.6877
H51.03351.68771.68771.6877

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