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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-516.697200
Energy at 298.15K 
HF Energy-516.317427
Nuclear repulsion energy48.682044
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 CCD/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 3521 3363 0.64      
2 A1 2612 2494 1282.45      
3 A1 1196 1142 127.56      
4 A1 185 177 16.07      
5 E 3647 3484 6.24      
5 E 3647 3484 6.24      
6 E 1678 1602 20.42      
6 E 1678 1602 20.42      
7 E 745 712 68.08      
7 E 745 712 68.08      
8 E 246 235 19.55      
8 E 246 235 19.55      

Unscaled Zero Point Vibrational Energy (zpe) 10072.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9620.4 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 CCD/6-311G**
ABC
6.31073 0.13866 0.13866

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.948
Cl2 0.000 0.000 1.219
H3 0.000 0.940 -2.331
H4 0.814 -0.470 -2.331
H5 -0.814 -0.470 -2.331
H6 0.000 0.000 -0.089

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16661.01521.01521.01521.8591
Cl23.16663.67253.67253.67251.3075
H31.01523.67251.62801.62802.4316
H41.01523.67251.62801.62802.4316
H51.01523.67251.62801.62802.4316
H61.85911.30752.43162.43162.4316

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 106.612
H3 N1 H5 106.612 H3 N1 H6 112.198
H4 N1 H5 106.612 H4 N1 H6 112.198
H5 N1 H6 112.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability