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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-517.219005
Energy at 298.15K 
HF Energy-517.083918
Nuclear repulsion energy49.592455
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 B2PLYP=FULLultrafine/6-311G**
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 3501 3501 2.22      
2 A1 2210 2210 2150.00      
3 A1 1157 1157 117.44      
4 A1 208 208 35.55      
5 E 3628 3628 13.28      
5 E 3628 3628 13.28      
6 E 1676 1676 24.82      
6 E 1676 1676 24.82      
7 E 866 866 61.18      
7 E 866 866 61.18      
8 E 272 272 17.07      
8 E 272 272 17.07      

Unscaled Zero Point Vibrational Energy (zpe) 9980.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9980.0 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 B2PLYP=FULLultrafine/6-311G**
ABC
6.24612 0.14781 0.14781

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.883
Cl2 0.000 0.000 1.182
H3 0.000 0.945 -2.252
H4 0.818 -0.472 -2.252
H5 -0.818 -0.472 -2.252
H6 0.000 0.000 -0.158

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.06561.01431.01431.01431.7249
Cl23.06563.56213.56213.56211.3407
H31.01433.56211.63641.63642.2971
H41.01433.56211.63641.63642.2971
H51.01433.56211.63641.63642.2971
H61.72491.34072.29712.29712.2971

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 107.551
H3 N1 H5 107.551 H3 N1 H6 111.329
H4 N1 H5 107.551 H4 N1 H6 111.329
H5 N1 H6 111.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability