return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=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 MP2=FULL/3-21G
 hartrees
Energy at 0K-513.952500
Energy at 298.15K 
HF Energy-513.777833
Nuclear repulsion energy50.442538
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 MP2=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 3407 3253 25.20      
2 A1 1452 1386 2607.22      
3 A1 1368 1306 1440.04      
4 A1 398 380 141.53      
5 E 3534 3374 68.58      
5 E 3534 3374 68.58      
6 E 1772 1692 16.77      
6 E 1772 1692 16.77      
7 E 1576 1505 135.78      
7 E 1576 1505 135.78      
8 E 367 350 3.72      
8 E 367 350 3.72      

Unscaled Zero Point Vibrational Energy (zpe) 10561.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10083.7 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 MP2=FULL/3-21G
ABC
5.87476 0.16196 0.16196

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.783
Cl2 0.000 0.000 1.141
H3 0.000 0.974 -2.106
H4 0.844 -0.487 -2.106
H5 -0.844 -0.487 -2.106
H6 0.000 0.000 -0.597

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.92461.02631.02631.02631.1867
Cl22.92463.39043.39043.39041.7378
H31.02633.39041.68741.68741.7966
H41.02633.39041.68741.68741.7966
H51.02633.39041.68741.68741.7966
H61.18671.73781.79661.79661.7966

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 110.585
H3 N1 H5 110.585 H3 N1 H6 108.334
H4 N1 H5 110.585 H4 N1 H6 108.334
H5 N1 H6 108.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability