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

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-56.983692
Energy at 298.15K 
HF Energy-56.711173
Nuclear repulsion energy16.104580
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 MP4/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 3030 2949        
2 E 1617 1574        
2 E 1617 1574        
3 T2 3066 2983        
3 T2 3066 2983        
3 T2 3066 2983        
4 T2 1327 1291        
4 T2 1327 1291        
4 T2 1327 1291        

Unscaled Zero Point Vibrational Energy (zpe) 9721.0 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 9460.5 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 MP4/aug-cc-pVTZ
ABC
5.78576 5.78576 5.78576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.601 0.601 0.601
H3 -0.601 -0.601 0.601
H4 -0.601 0.601 -0.601
H5 0.601 -0.601 -0.601

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.04121.04121.04121.0412
H21.04121.70031.70031.7003
H31.04121.70031.70031.7003
H41.04121.70031.70031.7003
H51.04121.70031.70031.7003

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