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

using model chemistry: MP4=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-516.928014
Energy at 298.15K 
HF Energy-516.326689
Nuclear repulsion energy48.941910
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 MP4=FULL/6-311+G(3df,2p)
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 3501 3501 0.00      
2 A1 2468 2468 0.00      
3 A1 1116 1116 0.00      
4 A1 177 177 0.00      
5 E 3631 3631 0.00      
5 E 3631 3631 0.00      
6 E 1675 1675 0.00      
6 E 1674 1674 0.00      
7 E 739 739 0.00      
7 E 739 739 0.00      
8 E 212 212 0.00      
8 E 212 212 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9887.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9887.5 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 MP4=FULL/6-311+G(3df,2p)
ABC
6.28392 0.14094 0.14094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.933
Cl2 0.000 0.000 1.209
H3 0.000 0.942 -2.305
H4 0.816 -0.471 -2.305
H5 -0.816 -0.471 -2.305
H6 0.000 0.000 -0.104

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.14201.01291.01291.01291.8286
Cl23.14203.63843.63843.63841.3134
H31.01293.63841.63151.63152.3941
H41.01293.63841.63151.63152.3941
H51.01293.63841.63151.63152.3941
H61.82861.31342.39412.39412.3941

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 107.295
H3 N1 H5 107.295 H3 N1 H6 111.568
H4 N1 H5 107.295 H4 N1 H6 111.568
H5 N1 H6 111.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability