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: MP3=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 MP3=FULL/3-21G
 hartrees
Energy at 0K-513.964053
Energy at 298.15K 
HF Energy-513.778110
Nuclear repulsion energy50.401963
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=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 3420 3420 23.06      
2 A1 1523 1523 3711.98      
3 A1 1409 1409 364.22      
4 A1 391 391 150.40      
5 E 3533 3533 62.33      
5 E 3533 3533 62.33      
6 E 1777 1777 13.97      
6 E 1777 1777 13.97      
7 E 1599 1599 138.41      
7 E 1599 1599 138.41      
8 E 365 365 3.27      
8 E 365 365 3.27      

Unscaled Zero Point Vibrational Energy (zpe) 10646.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10646.0 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=FULL/3-21G
ABC
5.88660 0.16149 0.16149

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.785
Cl2 0.000 0.000 1.143
H3 0.000 0.973 -2.109
H4 0.843 -0.487 -2.109
H5 -0.843 -0.487 -2.109
H6 0.000 0.000 -0.613

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.92841.02571.02571.02571.1718
Cl22.92843.39483.39483.39481.7566
H31.02573.39481.68571.68571.7844
H41.02573.39481.68571.68571.7844
H51.02573.39481.68571.68571.7844
H61.17181.75661.78441.78441.7844

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.