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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-516.687778
Energy at 298.15K 
HF Energy-516.278908
Nuclear repulsion energy49.765949
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 MP2/6-31G(2df,p)
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 3535 3339 6.03      
2 A1 2273 2147 2222.76      
3 A1 1158 1094 103.66      
4 A1 196 185 37.88      
5 E 3684 3479 25.13      
5 E 3684 3479 25.13      
6 E 1689 1596 23.47      
6 E 1689 1596 23.47      
7 E 836 790 58.65      
7 E 836 790 58.65      
8 E 240 227 17.22      
8 E 240 227 17.22      

Unscaled Zero Point Vibrational Energy (zpe) 10030.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9474.0 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 MP2/6-31G(2df,p)
ABC
6.29531 0.14900 0.14900

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.874
Cl2 0.000 0.000 1.178
H3 0.000 0.941 -2.250
H4 0.815 -0.471 -2.250
H5 -0.815 -0.471 -2.250
H6 0.000 0.000 -0.154

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.05141.01371.01371.01371.7198
Cl23.05143.55493.55493.55491.3316
H31.01373.55491.63001.63002.2980
H41.01373.55491.63001.63002.2980
H51.01373.55491.63001.63002.2980
H61.71981.33162.29802.29802.2980

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 107.035
H3 N1 H5 107.035 H3 N1 H6 111.810
H4 N1 H5 107.035 H4 N1 H6 111.810
H5 N1 H6 111.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability