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

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-516.636912
Energy at 298.15K 
HF Energy-516.297011
Nuclear repulsion energy49.126361
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-pVDZ
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 3494 3328 2.29      
2 A1 2452 2335 1804.46      
3 A1 1166 1111 84.71      
4 A1 200 191 25.45      
5 E 3641 3468 13.24      
5 E 3641 3468 13.24      
6 E 1670 1590 15.53      
6 E 1670 1590 15.53      
7 E 818 779 62.50      
7 E 818 779 62.50      
8 E 234 223 20.86      
8 E 234 223 20.86      

Unscaled Zero Point Vibrational Energy (zpe) 10018.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9542.9 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-pVDZ
ABC
6.28552 0.14419 0.14419

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.902
Cl2 0.000 0.000 1.197
H3 0.000 0.942 -2.302
H4 0.816 -0.471 -2.302
H5 -0.816 -0.471 -2.302
H6 0.000 0.000 -0.133

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.09921.02321.02321.02321.7685
Cl23.09923.62373.62373.62371.3307
H31.02323.62371.63131.63132.3642
H41.02323.62371.63131.63132.3642
H51.02323.62371.63131.63132.3642
H61.76851.33072.36422.36422.3642

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 105.714
H3 N1 H5 105.714 H3 N1 H6 113.009
H4 N1 H5 105.714 H4 N1 H6 113.009
H5 N1 H6 113.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability