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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-516.655079
Energy at 298.15K 
HF Energy-516.300536
Nuclear repulsion energy48.692318
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/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 3511 3347 1.06      
2 A1 2401 2289 1212.89      
3 A1 1226 1169 157.85      
4 A1 202 193 16.22      
5 E 3636 3467 4.49      
5 E 3636 3467 4.49      
6 E 1756 1674 33.52      
6 E 1756 1674 33.52      
7 E 767 732 89.96      
7 E 767 732 89.96      
8 E 249 238 18.05      
8 E 249 238 18.05      

Unscaled Zero Point Vibrational Energy (zpe) 10077.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 9609.2 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/6-311G*
ABC
6.26461 0.13925 0.13925

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.945
Cl2 0.000 0.000 1.216
H3 0.000 0.943 -2.317
H4 0.817 -0.472 -2.317
H5 -0.817 -0.472 -2.317
H6 0.000 0.000 -0.110

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16171.01391.01391.01391.8358
Cl23.16173.65703.65703.65701.3259
H31.01393.65701.63401.63402.4005
H41.01393.65701.63401.63402.4005
H51.01393.65701.63401.63402.4005
H61.83581.32592.40052.40052.4005

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 107.372
H3 N1 H5 107.372 H3 N1 H6 111.497
H4 N1 H5 107.372 H4 N1 H6 111.497
H5 N1 H6 111.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability