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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-516.757035
Energy at 298.15K 
HF Energy-516.319756
Nuclear repulsion energy48.745271
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 CCSD(T)=FULL/TZVP
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 3478 3325 0.00      
2 A1 2540 2428 0.00      
3 A1 1182 1130 0.00      
4 A1 180 172 0.00      
5 E 3607 3448 0.00      
5 E 3607 3448 0.00      
6 E 1652 1580 0.00      
6 E 1652 1579 0.00      
7 E 732 700 0.00      
7 E 732 700 0.00      
8 E 225 215 0.00      
8 E 225 215 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9906.0 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9470.2 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 CCSD(T)=FULL/TZVP
ABC
6.29836 0.13951 0.13951

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.941
Cl2 0.000 0.000 1.215
H3 0.000 0.941 -2.324
H4 0.815 -0.470 -2.324
H5 -0.815 -0.470 -2.324
H6 0.000 0.000 -0.099

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15661.01591.01591.01591.8425
Cl23.15663.66253.66253.66251.3141
H31.01593.66251.62961.62962.4163
H41.01593.66251.62961.62962.4163
H51.01593.66251.62961.62962.4163
H61.84251.31412.41632.41632.4163

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 106.662
H3 N1 H5 106.662 H3 N1 H6 112.152
H4 N1 H5 106.662 H4 N1 H6 112.152
H5 N1 H6 112.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability