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

using model chemistry: QCISD(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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-516.662587
Energy at 298.15K 
HF Energy-516.300234
Nuclear repulsion energy48.810392
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(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 3484 3354 0.00      
2 A1 2331 2244 0.00      
3 A1 1226 1180 0.00      
4 A1 207 199 0.00      
5 E 3612 3477 0.00      
5 E 3612 3477 0.00      
6 E 1747 1682 0.00      
6 E 1747 1682 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) 10018.2 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 9645.5 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(T)/6-311G*
ABC
6.24920 0.14068 0.14068

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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
N13.14461.01571.01571.01571.8127
Cl23.14463.64263.64263.64261.3319
H31.01573.64261.63601.63602.3814
H41.01573.64261.63601.63602.3814
H51.01573.64261.63601.63602.3814
H61.81271.33192.38142.38142.3814

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 107.294
H3 N1 H5 107.294 H3 N1 H6 111.570
H4 N1 H5 107.294 H4 N1 H6 111.570
H5 N1 H6 111.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability