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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-516.655514
Energy at 298.15K 
HF Energy-516.300521
Nuclear repulsion energy48.685017
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/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 3507 3357 0.98      
2 A1 2401 2299 1212.35      
3 A1 1226 1174 156.37      
4 A1 202 193 16.14      
5 E 3633 3478 4.25      
5 E 3633 3478 4.25      
6 E 1755 1681 33.27      
6 E 1755 1681 33.27      
7 E 767 734 89.67      
7 E 767 734 89.67      
8 E 249 238 18.07      
8 E 249 238 18.07      

Unscaled Zero Point Vibrational Energy (zpe) 10071.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 9642.6 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/6-311G*
ABC
6.26282 0.13921 0.13921

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.946
Cl2 0.000 0.000 1.217
H3 0.000 0.944 -2.317
H4 0.817 -0.472 -2.317
H5 -0.817 -0.472 -2.317
H6 0.000 0.000 -0.109

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16211.01421.01421.01421.8362
Cl23.16213.65783.65783.65781.3259
H31.01423.65781.63431.63432.4012
H41.01423.65781.63431.63432.4012
H51.01423.65781.63431.63432.4012
H61.83621.32592.40122.40122.4012

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 107.360
H3 N1 H5 107.360 H3 N1 H6 111.508
H4 N1 H5 107.360 H4 N1 H6 111.508
H5 N1 H6 111.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability