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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-516.712074
Energy at 298.15K 
HF Energy-516.319730
Nuclear repulsion energy48.759359
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 MP4/TZVP
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 3479 3350 0.00      
2 A1 2547 2452 0.00      
3 A1 1183 1139 0.00      
4 A1 181 174 0.00      
5 E 3612 3478 0.00      
5 E 3612 3478 0.00      
6 E 1652 1591 0.00      
6 E 1652 1591 0.00      
7 E 733 705 0.00      
7 E 733 705 0.00      
8 E 224 216 0.00      
8 E 224 216 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9915.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9547.6 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 MP4/TZVP
ABC
6.29849 0.13963 0.13963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.940
Cl2 0.000 0.000 1.215
H3 0.000 0.941 -2.324
H4 0.815 -0.470 -2.324
H5 -0.815 -0.470 -2.324
H6 0.000 0.000 -0.098

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15501.01611.01611.01611.8417
Cl23.15503.66173.66173.66171.3133
H31.01613.66171.62961.62962.4162
H41.01613.66171.62961.62962.4162
H51.01613.66171.62961.62962.4162
H61.84171.31332.41622.41622.4162

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 106.619
H3 N1 H5 106.619 H3 N1 H6 112.192
H4 N1 H5 106.619 H4 N1 H6 112.192
H5 N1 H6 112.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability