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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-516.790369
Energy at 298.15K 
HF Energy-516.334829
Nuclear repulsion energy49.632698
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/aug-cc-pVTZ
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 3496 3331 0.13      
2 A1 2303 2194 2065.42      
3 A1 1117 1064 124.66      
4 A1 188 179 33.66      
5 E 3642 3470 24.27      
5 E 3642 3470 24.27      
6 E 1665 1587 20.75      
6 E 1665 1587 20.75      
7 E 816 778 28.38      
7 E 816 778 28.38      
8 E 233 222 15.44      
8 E 233 222 15.44      

Unscaled Zero Point Vibrational Energy (zpe) 9907.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9440.8 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/aug-cc-pVTZ
ABC
6.27609 0.14760 0.14760

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.885
Cl2 0.000 0.000 1.183
H3 0.000 0.943 -2.256
H4 0.816 -0.471 -2.256
H5 -0.816 -0.471 -2.256
H6 0.000 0.000 -0.145

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.06771.01291.01291.01291.7403
Cl23.06773.56553.56553.56551.3274
H31.01293.56551.63251.63252.3121
H41.01293.56551.63251.63252.3121
H51.01293.56551.63251.63252.3121
H61.74031.32742.31212.31212.3121

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 107.389
H3 N1 H5 107.389 H3 N1 H6 111.481
H4 N1 H5 107.389 H4 N1 H6 111.481
H5 N1 H6 111.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability