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All results from a given calculation for NH4Cl (Ammonium chloride)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-26.837980
Energy at 298.15K 
HF Energy-26.671604
Nuclear repulsion energy23.677188
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/CEP-121G
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 3394 3313 9.50      
2 A1 1353 1320 346.63      
3 A1 730 712 4708.18      
4 A1 447 436 130.37      
5 E 3570 3484 35.27      
5 E 3570 3484 35.27      
6 E 1712 1670 37.73      
6 E 1712 1670 37.73      
7 E 1466 1430 82.53      
7 E 1466 1430 82.53      
8 E 361 352 5.38      
8 E 361 352 5.38      

Unscaled Zero Point Vibrational Energy (zpe) 10069.0 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9827.4 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/CEP-121G
ABC
5.90984 0.16655 0.16655

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.760
Cl2 0.000 0.000 1.123
H3 0.000 0.971 -2.086
H4 0.841 -0.486 -2.086
H5 -0.841 -0.486 -2.086
H6 0.000 0.000 -0.518

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.88361.02441.02441.02441.2419
Cl22.88363.35293.35293.35291.6416
H31.02443.35291.68241.68241.8441
H41.02443.35291.68241.68241.8441
H51.02443.35291.68241.68241.8441
H61.24191.64161.84411.84411.8441

picture of Ammonium chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 H6 Cl2 180.000 H3 N1 H4 110.394
H3 N1 H5 110.394 H3 N1 H6 108.532
H4 N1 H5 110.394 H4 N1 H6 108.532
H5 N1 H6 108.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability