return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-516.778292
Energy at 298.15K 
HF Energy-516.333221
Nuclear repulsion energy49.541551
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/cc-pVTZ
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 3508 3331 1.30      
2 A1 2364 2244 1897.39      
3 A1 1130 1073 112.74      
4 A1 190 181 28.73      
5 E 3653 3469 20.52      
5 E 3653 3469 20.52      
6 E 1673 1589 20.70      
6 E 1673 1589 20.70      
7 E 806 765 39.76      
7 E 806 765 39.76      
8 E 229 217 18.62      
8 E 229 217 18.62      

Unscaled Zero Point Vibrational Energy (zpe) 9957.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9454.7 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 MP2/cc-pVTZ
ABC
6.30762 0.14650 0.14650

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.892
Cl2 0.000 0.000 1.187
H3 0.000 0.940 -2.266
H4 0.814 -0.470 -2.266
H5 -0.814 -0.470 -2.266
H6 0.000 0.000 -0.136

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.07901.01191.01191.01191.7563
Cl23.07903.57893.57893.57891.3227
H31.01193.57891.62841.62842.3288
H41.01193.57891.62841.62842.3288
H51.01193.57891.62841.62842.3288
H61.75631.32272.32882.32882.3288

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 107.151
H3 N1 H5 107.151 H3 N1 H6 111.702
H4 N1 H5 107.151 H4 N1 H6 111.702
H5 N1 H6 111.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability