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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-516.600243
Energy at 298.15K 
HF Energy-516.256562
Nuclear repulsion energy48.554688
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)/6-31G*
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 3449 3309 0.00      
2 A1 2475 2374 0.00      
3 A1 1227 1177 0.00      
4 A1 198 190 0.00      
5 E 3587 3441 0.00      
5 E 3587 3441 0.00      
6 E 1735 1664 0.00      
6 E 1735 1664 0.00      
7 E 749 718 0.00      
7 E 749 718 0.00      
8 E 244 234 0.00      
8 E 244 234 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9988.3 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 9581.8 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)/6-31G*
ABC
6.23212 0.13868 0.13868

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

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 1.219
H3 0.000 0.946 -2.332
H4 0.819 -0.473 -2.332
H5 -0.819 -0.473 -2.332
H6 0.000 0.000 -0.102

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16541.02161.02161.02161.8440
Cl23.16543.67533.67533.67531.3214
H31.02163.67531.63831.63832.4224
H41.02163.67531.63831.63832.4224
H51.02163.67531.63831.63832.4224
H61.84401.32142.42242.42242.4224

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 106.605
H3 N1 H5 106.605 H3 N1 H6 112.205
H4 N1 H5 106.605 H4 N1 H6 112.205
H5 N1 H6 112.205
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability