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

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-516.673063
Energy at 298.15K 
HF Energy-516.297180
Nuclear repulsion energy48.664365
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/cc-pVDZ
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 3461 3347 0.00      
2 A1 2547 2463 0.00      
3 A1 1183 1144 0.00      
4 A1 192 185 0.00      
5 E 3596 3477 0.00      
5 E 3595 3476 0.00      
6 E 1672 1617 0.00      
6 E 1672 1617 0.00      
7 E 764 738 0.00      
7 E 764 738 0.00      
8 E 222 215 0.00      
8 E 222 215 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9944.9 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9615.7 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/cc-pVDZ
ABC
6.29301 0.14015 0.14015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.930
Cl2 0.000 0.000 1.214
H3 0.000 0.941 -2.338
H4 0.815 -0.471 -2.338
H5 -0.815 -0.471 -2.338
H6 0.000 0.000 -0.111

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.14391.02591.02591.02591.8193
Cl23.14393.67453.67453.67451.3246
H31.02593.67451.63031.63032.4180
H41.02593.67451.63031.63032.4180
H51.02593.67451.63031.63032.4180
H61.81931.32462.41802.41802.4180

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 105.235
H3 N1 H5 105.235 H3 N1 H6 113.433
H4 N1 H5 105.235 H4 N1 H6 113.433
H5 N1 H6 113.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability