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

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-516.837382
Energy at 298.15K 
HF Energy-516.335338
Nuclear repulsion energy49.062837
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 QCISD(T)/aug-cc-pVTZ
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 3464 3349 0.00      
2 A1 2427 2346 0.00      
3 A1 1126 1089 0.00      
4 A1 180 174 0.00      
5 E 3594 3474 0.00      
5 E 3593 3474 0.00      
6 E 1669 1614 0.00      
6 E 1669 1614 0.00      
7 E 747 722 0.00      
7 E 747 722 0.00      
8 E 217 210 0.00      
8 E 217 210 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9825.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9499.2 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 QCISD(T)/aug-cc-pVTZ
ABC
6.27399 0.14244 0.14244

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.921
Cl2 0.000 0.000 1.203
H3 0.000 0.943 -2.297
H4 0.816 -0.471 -2.297
H5 -0.816 -0.471 -2.297
H6 0.000 0.000 -0.116

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.12381.01511.01511.01511.8044
Cl23.12383.62503.62503.62501.3194
H31.01513.62501.63281.63282.3759
H41.01513.62501.63281.63282.3759
H51.01513.62501.63281.63282.3759
H61.80441.31942.37592.37592.3759

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 107.076
H3 N1 H5 107.076 H3 N1 H6 111.772
H4 N1 H5 107.076 H4 N1 H6 111.771
H5 N1 H6 111.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability