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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-516.700539
Energy at 298.15K 
HF Energy-516.320099
Nuclear repulsion energy48.762533
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/TZVP
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 3547 3317 0.28      
2 A1 2587 2419 1282.86      
3 A1 1188 1111 145.93      
4 A1 177 166 16.61      
5 E 3671 3433 8.96      
5 E 3671 3433 8.96      
6 E 1670 1561 22.68      
6 E 1670 1561 22.68      
7 E 729 681 72.24      
7 E 729 681 72.24      
8 E 225 211 18.65      
8 E 225 211 18.65      

Unscaled Zero Point Vibrational Energy (zpe) 10044.0 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9393.1 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/TZVP
ABC
6.33631 0.13909 0.13909

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.946
Cl2 0.000 0.000 1.217
H3 0.000 0.938 -2.325
H4 0.812 -0.469 -2.325
H5 -0.812 -0.469 -2.325
H6 0.000 0.000 -0.093

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16251.01181.01181.01181.8527
Cl23.16253.66373.66373.66371.3098
H31.01183.66371.62481.62482.4209
H41.01183.66371.62481.62482.4209
H51.01183.66371.62481.62482.4209
H61.85271.30982.42092.42092.4209

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 106.822
H3 N1 H5 106.822 H3 N1 H6 112.006
H4 N1 H5 106.822 H4 N1 H6 112.006
H5 N1 H6 112.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability