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: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-516.712628
Energy at 298.15K 
HF Energy-516.319747
Nuclear repulsion energy48.708804
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 CCSD(T)/TZVP
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 3478 3347 0.00      
2 A1 2543 2447 0.00      
3 A1 1183 1139 0.00      
4 A1 180 173 0.00      
5 E 3607 3471 0.00      
5 E 3607 3471 0.00      
6 E 1652 1590 0.00      
6 E 1652 1590 0.00      
7 E 729 701 0.00      
7 E 729 701 0.00      
8 E 224 215 0.00      
8 E 223 215 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9902.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 9530.9 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 CCSD(T)/TZVP
ABC
6.29933 0.13921 0.13921

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.943
Cl2 0.000 0.000 1.217
H3 0.000 0.941 -2.327
H4 0.815 -0.470 -2.327
H5 -0.815 -0.470 -2.327
H6 0.000 0.000 -0.097

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15991.01611.01611.01611.8461
Cl23.15993.66663.66663.66661.3138
H31.01613.66661.62951.62952.4203
H41.01613.66661.62951.62952.4203
H51.01613.66661.62951.62952.4203
H61.84611.31382.42032.42032.4203

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 106.609
H3 N1 H5 106.609 H3 N1 H6 112.201
H4 N1 H5 106.609 H4 N1 H6 112.201
H5 N1 H6 112.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability