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

using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-516.928134
Energy at 298.15K 
HF Energy-516.326823
Nuclear repulsion energy48.837249
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)=FULL/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/6-311+G(3df,2p)
ABC
6.28629 0.13992 0.13992

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.941
Cl2 0.000 0.000 1.213
H3 0.000 0.942 -2.313
H4 0.816 -0.471 -2.313
H5 -0.816 -0.471 -2.313
H6 0.000 0.000 -0.099

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15391.01261.01261.01261.8420
Cl23.15393.64953.64953.64951.3120
H31.01263.64951.63121.63122.4060
H41.01263.64951.63121.63122.4060
H51.01263.64951.63121.63122.4060
H61.84201.31202.40602.40602.4060

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 107.312
H3 N1 H5 107.312 H3 N1 H6 111.553
H4 N1 H5 107.312 H4 N1 H6 111.553
H5 N1 H6 111.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability