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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-56.973314
Energy at 298.15K 
HF Energy-56.711656
Nuclear repulsion energy16.166559
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 CCD/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 3096 2963 0.00      
2 E 1644 1573 0.00      
2 E 1644 1573 0.00      
3 T2 3129 2994 732.69      
3 T2 3129 2994 732.69      
3 T2 3129 2994 732.69      
4 T2 1354 1296 225.96      
4 T2 1354 1296 225.96      
4 T2 1354 1296 225.96      

Unscaled Zero Point Vibrational Energy (zpe) 9915.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9489.1 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 CCD/aug-cc-pVTZ
ABC
5.83530 5.83530 5.83530

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.599 0.599 0.599
H3 -0.599 -0.599 0.599
H4 -0.599 0.599 -0.599
H5 0.599 -0.599 -0.599

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.03681.03681.03681.0368
H21.03681.69311.69311.6931
H31.03681.69311.69311.6931
H41.03681.69311.69311.6931
H51.03681.69311.69311.6931

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