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

using model chemistry: QCISD(TQ)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(TQ)/6-31G*
 hartrees
Energy at 0K-516.600998
Energy at 298.15K 
HF Energy-516.256558
Nuclear repulsion energy48.541956
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 QCISD(TQ)/6-31G*
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 3448 3448 0.00      
2 A1 2476 2476 0.00      
3 A1 1226 1226 0.00      
4 A1 198 198 0.00      
5 E 3585 3585 0.00      
5 E 3585 3585 0.00      
6 E 1734 1734 0.00      
6 E 1734 1734 0.00      
7 E 747 747 0.00      
7 E 747 747 0.00      
8 E 245 245 0.00      
8 E 244 244 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9984.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9984.0 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 QCISD(TQ)/6-31G*
ABC
6.22967 0.13858 0.13858

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.947
Cl2 0.000 0.000 1.220
H3 0.000 0.946 -2.333
H4 0.819 -0.473 -2.333
H5 -0.819 -0.473 -2.333
H6 0.000 0.000 -0.102

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16671.02171.02171.02171.8453
Cl23.16673.67653.67653.67651.3214
H31.02173.67651.63861.63862.4235
H41.02173.67651.63861.63862.4235
H51.02173.67651.63861.63862.4235
H61.84531.32142.42352.42352.4235

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 106.618
H3 N1 H5 106.618 H3 N1 H6 112.193
H4 N1 H5 106.618 H4 N1 H6 112.193
H5 N1 H6 112.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability