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

using model chemistry: MP2/6-31G*

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*
 hartrees
Energy at 0K-516.564981
Energy at 298.15K 
HF Energy-516.256463
Nuclear repulsion energy49.197116
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*
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 3507 3307 5.53      
2 A1 2341 2208 1652.86      
3 A1 1220 1151 134.36      
4 A1 210 198 23.59      
5 E 3659 3451 15.64      
5 E 3659 3451 15.64      
6 E 1740 1641 29.04      
6 E 1740 1641 29.04      
7 E 824 777 100.23      
7 E 824 777 100.23      
8 E 267 252 22.21      
8 E 267 252 22.21      

Unscaled Zero Point Vibrational Energy (zpe) 10129.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9551.8 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*
ABC
6.23502 0.14427 0.14427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.907
Cl2 0.000 0.000 1.196
H3 0.000 0.946 -2.284
H4 0.819 -0.473 -2.284
H5 -0.819 -0.473 -2.284
H6 0.000 0.000 -0.133

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.10301.01791.01791.01791.7740
Cl23.10303.60603.60603.60601.3290
H31.01793.60601.63791.63792.3495
H41.01793.60601.63791.63792.3495
H51.01793.60601.63791.63792.3495
H61.77401.32902.34952.34952.3495

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 107.126
H3 N1 H5 107.126 H3 N1 H6 111.725
H4 N1 H5 107.126 H4 N1 H6 111.725
H5 N1 H6 111.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability