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

using model chemistry: CCSD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-516.662403
Energy at 298.15K 
HF Energy-516.300243
Nuclear repulsion energy48.811132
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)/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 3485 3355 0.00      
2 A1 2332 2245 0.00      
3 A1 1226 1180 0.00      
4 A1 207 199 0.00      
5 E 3613 3478 0.00      
5 E 3613 3478 0.00      
6 E 1747 1682 0.00      
6 E 1747 1681 0.00      
7 E 784 755 0.00      
7 E 784 755 0.00      
8 E 252 242 0.00      
8 E 252 242 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10020.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9646.0 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 CCSD(T)/6-311G*
ABC
6.25001 0.14068 0.14068

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.934
Cl2 0.000 0.000 1.211
H3 0.000 0.945 -2.307
H4 0.818 -0.472 -2.307
H5 -0.818 -0.472 -2.307
H6 0.000 0.000 -0.121

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.14461.01561.01561.01561.8129
Cl23.14463.64253.64253.64251.3318
H31.01563.64251.63591.63592.3815
H41.01563.64251.63591.63592.3815
H51.01563.64251.63591.63592.3815
H61.81291.33182.38152.38152.3815

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 107.298
H3 N1 H5 107.298 H3 N1 H6 111.566
H4 N1 H5 107.298 H4 N1 H6 111.566
H5 N1 H6 111.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability