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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-513.966968
Energy at 298.15K 
HF Energy-513.777614
Nuclear repulsion energy50.330081
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 MP4/3-21G
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 3365 3263 0.00      
2 A1 1461 1416 0.00      
3 A1 1356 1315 0.00      
4 A1 394 382 0.00      
5 E 3487 3382 0.00      
5 E 3487 3382 0.00      
6 E 1761 1708 0.00      
6 E 1761 1708 0.00      
7 E 1569 1522 0.00      
7 E 1569 1522 0.00      
8 E 360 349 0.00      
8 E 360 349 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10464.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 10148.4 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 MP4/3-21G
ABC
5.85096 0.16127 0.16127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.786
Cl2 0.000 0.000 1.144
H3 0.000 0.976 -2.112
H4 0.845 -0.488 -2.112
H5 -0.845 -0.488 -2.112
H6 0.000 0.000 -0.601

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.93021.02921.02921.02921.1853
Cl22.93023.39943.39943.39941.7449
H31.02923.39941.69081.69081.7991
H41.02923.39941.69081.69081.7991
H51.02923.39941.69081.69081.7991
H61.18531.74491.79911.79911.7991

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 110.457
H3 N1 H5 110.457 H3 N1 H6 108.467
H4 N1 H5 110.457 H4 N1 H6 108.467
H5 N1 H6 108.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability