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

using model chemistry: MP4=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-513.972651
Energy at 298.15K 
HF Energy-513.777627
Nuclear repulsion energy50.324104
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=FULL/3-21G
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 3365 3294 0.00      
2 A1 1462 1431 0.00      
3 A1 1359 1330 0.00      
4 A1 393 385 0.00      
5 E 3488 3414 0.00      
5 E 3487 3413 0.00      
6 E 1761 1724 0.00      
6 E 1761 1724 0.00      
7 E 1570 1536 0.00      
7 E 1570 1536 0.00      
8 E 360 352 0.00      
8 E 360 352 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10467.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10245.9 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=FULL/3-21G
ABC
5.85150 0.16121 0.16121

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.787
Cl2 0.000 0.000 1.144
H3 0.000 0.976 -2.113
H4 0.845 -0.488 -2.113
H5 -0.845 -0.488 -2.113
H6 0.000 0.000 -0.602

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.93081.02911.02911.02911.1848
Cl22.93083.39983.39983.39981.7460
H31.02913.39981.69071.69071.7986
H41.02913.39981.69071.69071.7986
H51.02913.39981.69071.69071.7986
H61.18481.74601.79861.79861.7986

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 110.462
H3 N1 H5 110.462 H3 N1 H6 108.462
H4 N1 H5 110.462 H4 N1 H6 108.462
H5 N1 H6 108.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability