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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-516.738854
Energy at 298.15K 
HF Energy-516.316865
Nuclear repulsion energy49.387926
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=FULL/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 3527 3346 2.01      
2 A1 2435 2310 1805.51      
3 A1 1181 1120 125.31      
4 A1 202 191 25.72      
5 E 3668 3480 13.93      
5 E 3668 3480 13.93      
6 E 1665 1579 22.88      
6 E 1665 1579 22.88      
7 E 830 788 64.21      
7 E 830 788 64.21      
8 E 263 250 19.04      
8 E 263 250 19.04      

Unscaled Zero Point Vibrational Energy (zpe) 10098.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9579.6 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=FULL/6-311G**
ABC
6.29510 0.14530 0.14530

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.900
Cl2 0.000 0.000 1.192
H3 0.000 0.941 -2.278
H4 0.815 -0.471 -2.278
H5 -0.815 -0.471 -2.278
H6 0.000 0.000 -0.129

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.09131.01441.01441.01441.7710
Cl23.09133.59523.59523.59521.3203
H31.01443.59521.63011.63012.3465
H41.01443.59521.63011.63012.3465
H51.01443.59521.63011.63012.3465
H61.77101.32032.34652.34652.3465

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 106.926
H3 N1 H5 106.926 H3 N1 H6 111.910
H4 N1 H5 106.926 H4 N1 H6 111.910
H5 N1 H6 111.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability