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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-516.803538
Energy at 298.15K 
HF Energy-516.328736
Nuclear repulsion energy48.821284
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/Def2TZVPP
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 3546 3546 0.54      
2 A1 2573 2573 1366.47      
3 A1 1138 1138 135.46      
4 A1 172 172 17.18      
5 E 3671 3671 14.42      
5 E 3671 3671 14.42      
6 E 1692 1692 20.14      
6 E 1692 1692 20.14      
7 E 719 719 43.51      
7 E 719 719 43.51      
8 E 213 213 20.35      
8 E 213 213 20.35      

Unscaled Zero Point Vibrational Energy (zpe) 10008.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10008.8 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/Def2TZVPP
ABC
6.34023 0.13918 0.13918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.947
Cl2 0.000 0.000 1.216
H3 0.000 0.938 -2.320
H4 0.812 -0.469 -2.320
H5 -0.812 -0.469 -2.320
H6 0.000 0.000 -0.088

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16261.00931.00931.00931.8580
Cl23.16263.65823.65823.65821.3046
H31.00933.65821.62431.62432.4204
H41.00933.65821.62431.62432.4204
H51.00933.65821.62431.62432.4204
H61.85801.30462.42042.42042.4204

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 107.145
H3 N1 H5 107.145 H3 N1 H6 111.707
H4 N1 H5 107.145 H4 N1 H6 111.707
H5 N1 H6 111.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability