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

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-516.763475
Energy at 298.15K 
HF Energy-516.317430
Nuclear repulsion energy48.940372
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 MP3=FULL/6-311G**
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 3555 3555 0.97      
2 A1 2577 2577 1412.32      
3 A1 1196 1196 131.18      
4 A1 191 191 18.45      
5 E 3678 3678 7.92      
5 E 3678 3678 7.92      
6 E 1679 1679 21.38      
6 E 1679 1679 21.38      
7 E 769 769 66.83      
7 E 769 769 66.83      
8 E 252 252 19.57      
8 E 252 252 19.57      

Unscaled Zero Point Vibrational Energy (zpe) 10136.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10136.7 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 MP3=FULL/6-311G**
ABC
6.32581 0.14078 0.14078

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.933
Cl2 0.000 0.000 1.210
H3 0.000 0.939 -2.313
H4 0.813 -0.469 -2.313
H5 -0.813 -0.469 -2.313
H6 0.000 0.000 -0.100

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.14241.01291.01291.01291.8328
Cl23.14243.64573.64573.64571.3096
H31.01293.64571.62611.62612.4040
H41.01293.64571.62611.62612.4040
H51.01293.64571.62611.62612.4040
H61.83281.30962.40402.40402.4040

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 106.771
H3 N1 H5 106.771 H3 N1 H6 112.053
H4 N1 H5 106.771 H4 N1 H6 112.053
H5 N1 H6 112.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability