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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-516.397750
Energy at 298.15K 
HF Energy-516.223899
Nuclear repulsion energy50.069520
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/SDD
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 3454 3334 5.56      
2 A1 1341 1294 2359.28      
3 A1 1180 1139 494.10      
4 A1 215 207 151.46      
5 E 3633 3507 20.87      
5 E 3633 3507 20.87      
6 E 1718 1659 45.81      
6 E 1718 1659 45.81      
7 E 1065 1028 123.28      
7 E 1065 1028 123.28      
8 E 327 316 10.26      
8 E 327 316 10.26      

Unscaled Zero Point Vibrational Energy (zpe) 9837.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9495.8 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/SDD
ABC
5.89114 0.15584 0.15584

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.836
Cl2 0.000 0.000 1.153
H3 0.000 0.973 -2.160
H4 0.843 -0.486 -2.160
H5 -0.843 -0.486 -2.160
H6 0.000 0.000 -0.279

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.98911.02551.02551.02551.5565
Cl22.98913.45343.45343.45341.4326
H31.02553.45341.68501.68502.1176
H41.02553.45341.68501.68502.1176
H51.02553.45341.68501.68502.1176
H61.55651.43262.11762.11762.1176

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 110.483
H3 N1 H5 110.483 H3 N1 H6 108.439
H4 N1 H5 110.484 H4 N1 H6 108.439
H5 N1 H6 108.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability