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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-516.408956
Energy at 298.15K 
HF Energy-516.226715
Nuclear repulsion energy50.720364
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 MP3=FULL/6-31G
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 3482 3482 24.46      
2 A1 1483 1483 2656.66      
3 A1 1397 1397 1734.73      
4 A1 387 387 200.21      
5 E 3618 3618 60.37      
5 E 3618 3618 60.37      
6 E 1759 1759 30.87      
6 E 1759 1759 30.87      
7 E 1605 1605 115.06      
7 E 1605 1605 115.06      
8 E 377 377 4.83      
8 E 377 377 4.83      

Unscaled Zero Point Vibrational Energy (zpe) 10733.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10733.6 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 MP3=FULL/6-31G
ABC
5.94072 0.16370 0.16370

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.773
Cl2 0.000 0.000 1.136
H3 0.000 0.969 -2.095
H4 0.839 -0.484 -2.095
H5 -0.839 -0.484 -2.095
H6 0.000 0.000 -0.609

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.90851.02081.02081.02081.1644
Cl22.90853.37233.37233.37231.7441
H31.02083.37231.67801.67801.7739
H41.02083.37231.67801.67801.7739
H51.02083.37231.67801.67801.7739
H61.16441.74411.77391.77391.7739

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 110.552
H3 N1 H5 110.552 H3 N1 H6 108.368
H4 N1 H5 110.552 H4 N1 H6 108.368
H5 N1 H6 108.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability