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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-56.862652
Energy at 298.15K 
HF Energy-56.658650
Nuclear repulsion energy15.970766
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 CISD/6-311G*
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 2978 2755 0.00      
2 E 1608 1488 0.00      
2 E 1608 1488 0.00      
3 T2 2771 2564 1836.16      
3 T2 2771 2564 1836.16      
3 T2 2771 2564 1836.16      
4 T2 1313 1215 0.88      
4 T2 1313 1215 0.88      
4 T2 1313 1215 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 9223.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8534.2 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 CISD/6-311G*
ABC
5.69481 5.69481 5.69481

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.606 0.606 0.606
H3 -0.606 -0.606 0.606
H4 -0.606 0.606 -0.606
H5 0.606 -0.606 -0.606

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.04951.04951.04951.0495
H21.04951.71381.71381.7138
H31.04951.71381.71381.7138
H41.04951.71381.71381.7138
H51.04951.71381.71381.7138

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