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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-516.808164
Energy at 298.15K 
HF Energy-516.334106
Nuclear repulsion energy48.954051
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/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 3540 3344 0.67      
2 A1 2522 2383 1455.52      
3 A1 1143 1079 124.61      
4 A1 176 166 19.41      
5 E 3666 3464 13.74      
5 E 3666 3464 13.74      
6 E 1692 1599 20.06      
6 E 1692 1599 20.06      
7 E 737 696 43.72      
7 E 737 696 43.72      
8 E 216 204 19.41      
8 E 216 204 19.41      

Unscaled Zero Point Vibrational Energy (zpe) 10002.2 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9449.0 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/cc-pVTZ
ABC
6.33809 0.14062 0.14062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.935
Cl2 0.000 0.000 1.210
H3 0.000 0.938 -2.309
H4 0.812 -0.469 -2.309
H5 -0.812 -0.469 -2.309
H6 0.000 0.000 -0.101

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.14551.00991.00991.00991.8346
Cl23.14553.64263.64263.64261.3108
H31.00993.64261.62451.62452.3998
H41.00993.64261.62451.62452.3998
H51.00993.64261.62451.62452.3998
H61.83461.31082.39982.39982.3998

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 107.092
H3 N1 H5 107.092 H3 N1 H6 111.756
H4 N1 H5 107.092 H4 N1 H6 111.756
H5 N1 H6 111.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability