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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 2A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-55.823812
Energy at 298.15K 
HF Energy-55.742753
Nuclear repulsion energy13.839177
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 MP2=FULL/STO-3G
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 2959 2630 0.00 437.33 0.00 0.00
2 E 1012 899 0.00 233.20 0.75 0.86
2 E 1012 899 0.00 233.20 0.75 0.86
3 T2 1514 1346 302.14 4395.24 0.75 0.86
3 T2 1514 1346 302.14 4395.24 0.75 0.86
3 T2 1514 1346 302.14 4395.24 0.75 0.86
4 T2 4467i 3970i 18228.77 63743.04 0.75 0.86
4 T2 4467i 3970i 18228.77 63743.04 0.75 0.86
4 T2 4467i 3970i 18228.77 63743.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) -1938.3 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) -1722.9 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 MP2=FULL/STO-3G
ABC
4.27611 4.27611 4.27611

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.699 0.699 0.699
H3 -0.699 -0.699 0.699
H4 -0.699 0.699 -0.699
H5 0.699 -0.699 -0.699

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.21111.21111.21111.2111
H21.21111.97781.97781.9778
H31.21111.97781.97781.9778
H41.21111.97781.97781.9778
H51.21111.97781.97781.9778

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