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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-27.004855
Energy at 298.15K 
HF Energy-26.698309
Nuclear repulsion energy22.691332
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/CEP-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 3494 3317 4.37      
2 A1 2337 2218 1723.07      
3 A1 1231 1169 148.31      
4 A1 200 190 23.23      
5 E 3649 3465 13.08      
5 E 3649 3465 13.08      
6 E 1717 1630 26.96      
6 E 1717 1630 26.96      
7 E 851 808 102.02      
7 E 851 808 102.02      
8 E 270 256 22.01      
8 E 270 256 22.01      

Unscaled Zero Point Vibrational Energy (zpe) 10117.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9605.4 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 MP2/CEP-31G*
ABC
6.17873 0.14423 0.14423

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.904
Cl2 0.000 0.000 1.197
H3 0.000 0.950 -2.292
H4 0.823 -0.475 -2.292
H5 -0.823 -0.475 -2.292
H6 0.000 0.000 -0.142

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.10091.02601.02601.02601.7622
Cl23.10093.61573.61573.61571.3388
H31.02603.61571.64531.64532.3504
H41.02603.61571.64531.64532.3504
H51.02603.61571.64531.64532.3504
H61.76221.33882.35042.35042.3504

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 106.607
H3 N1 H5 106.607 H3 N1 H6 112.203
H4 N1 H5 106.607 H4 N1 H6 112.203
H5 N1 H6 112.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability