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

using model chemistry: CID/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-516.632778
Energy at 298.15K 
HF Energy-516.297975
Nuclear repulsion energy48.550272
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/cc-pVDZ
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 3561 3291 1.78      
2 A1 2643 2442 1342.36      
3 A1 1198 1107 104.40      
4 A1 182 168 16.82      
5 E 3690 3409 8.67      
5 E 3690 3409 8.67      
6 E 1709 1579 15.56      
6 E 1709 1579 15.56      
7 E 744 687 68.64      
7 E 744 687 68.64      
8 E 226 209 21.09      
8 E 226 209 21.09      

Unscaled Zero Point Vibrational Energy (zpe) 10159.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 9387.7 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/cc-pVDZ
ABC
6.34152 0.13809 0.13809

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.949
Cl2 0.000 0.000 1.222
H3 0.000 0.938 -2.347
H4 0.812 -0.469 -2.347
H5 -0.812 -0.469 -2.347
H6 0.000 0.000 -0.093

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.17051.01871.01871.01871.8554
Cl23.17053.68983.68983.68981.3151
H31.01873.68981.62411.62412.4409
H41.01873.68981.62411.62412.4409
H51.01873.68981.62411.62412.4409
H61.85541.31512.44092.44092.4409

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 105.714
H3 N1 H5 105.714 H3 N1 H6 113.008
H4 N1 H5 105.714 H4 N1 H6 113.008
H5 N1 H6 113.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability