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

using model chemistry: MP2/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-516.823460
Energy at 298.15K 
HF Energy-516.341592
Nuclear repulsion energy49.689857
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 MP2/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3511 3329 0.80      
2 A1 2298 2179 2052.80      
3 A1 1118 1060 122.25      
4 A1 188 178 33.22      
5 E 3657 3469 24.51      
5 E 3657 3469 24.51      
6 E 1667 1581 21.73      
6 E 1667 1581 21.73      
7 E 814 772 33.03      
7 E 814 772 33.03      
8 E 231 219 17.17      
8 E 231 219 17.17      

Unscaled Zero Point Vibrational Energy (zpe) 9926.0 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 9413.8 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 MP2/cc-pVQZ
ABC
6.30657 0.14781 0.14781

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.884
Cl2 0.000 0.000 1.182
H3 0.000 0.940 -2.254
H4 0.814 -0.470 -2.254
H5 -0.814 -0.470 -2.254
H6 0.000 0.000 -0.144

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.06561.01061.01061.01061.7394
Cl23.06563.56223.56223.56221.3262
H31.01063.56221.62861.62862.3097
H41.01063.56221.62861.62862.3097
H51.01063.56221.62861.62862.3097
H61.73941.32622.30972.30972.3097

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