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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-516.565175
Energy at 298.15K 
HF Energy-516.257305
Nuclear repulsion energy48.619160
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 CID/6-31G*
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 3557 3286 3.63      
2 A1 2580 2384 1154.71      
3 A1 1240 1145 157.82      
4 A1 195 180 13.71      
5 E 3693 3411 9.07      
5 E 3693 3411 9.07      
6 E 1766 1631 28.13      
6 E 1766 1631 28.13      
7 E 742 685 103.83      
7 E 742 685 103.83      
8 E 249 230 23.61      
8 E 249 230 23.61      

Unscaled Zero Point Vibrational Energy (zpe) 10236.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9455.1 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 CID/6-31G*
ABC
6.29107 0.13816 0.13816

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.953
Cl2 0.000 0.000 1.221
H3 0.000 0.941 -2.331
H4 0.815 -0.471 -2.331
H5 -0.815 -0.471 -2.331
H6 0.000 0.000 -0.090

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.17361.01441.01441.01441.8624
Cl23.17363.67423.67423.67421.3112
H31.01443.67421.63061.63062.4301
H41.01443.67421.63061.63062.4301
H51.01443.67421.63061.63062.4301
H61.86241.31122.43012.43012.4301

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 106.966
H3 N1 H5 106.966 H3 N1 H6 111.873
H4 N1 H5 106.966 H4 N1 H6 111.873
H5 N1 H6 111.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability