return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-56.868172
Energy at 298.15K 
HF Energy-56.640264
Nuclear repulsion energy15.700820
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/cc-pVDZ
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 2849 2679 0.00      
2 E 1470 1382 0.00      
2 E 1470 1382 0.00      
3 T2 2549 2397 1713.98      
3 T2 2549 2397 1713.98      
3 T2 2549 2397 1713.98      
4 T2 1116 1049 51.37      
4 T2 1116 1049 51.37      
4 T2 1116 1049 51.37      

Unscaled Zero Point Vibrational Energy (zpe) 8391.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 7890.1 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 MP3=FULL/cc-pVDZ
ABC
5.50393 5.50393 5.50393

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
H2 0.616 0.616 0.616
H3 -0.616 -0.616 0.616
H4 -0.616 0.616 -0.616
H5 0.616 -0.616 -0.616

Atom - Atom Distances (Å)
  N1 H2 H3 H4 H5
N11.06751.06751.06751.0675
H21.06751.74331.74331.7433
H31.06751.74331.74331.7433
H41.06751.74331.74331.7433
H51.06751.74331.74331.7433

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