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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-516.872945
Energy at 298.15K 
HF Energy-516.333708
Nuclear repulsion energy49.203348
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 MP4=FULL/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 3496 3367 0.00      
2 A1 2455 2364 0.00      
3 A1 1130 1088 0.00      
4 A1 185 178 0.00      
5 E 3627 3492 0.00      
5 E 3626 3492 0.00      
6 E 1682 1620 0.00      
6 E 1682 1619 0.00      
7 E 770 742 0.00      
7 E 770 742 0.00      
8 E 227 219 0.00      
8 E 227 219 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9938.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9570.1 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 MP4=FULL/cc-pVTZ
ABC
6.31280 0.14320 0.14320

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.916
Cl2 0.000 0.000 1.200
H3 0.000 0.940 -2.291
H4 0.814 -0.470 -2.291
H5 -0.814 -0.470 -2.291
H6 0.000 0.000 -0.115

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.11571.01181.01181.01181.8009
Cl23.11573.61503.61503.61501.3147
H31.01183.61501.62781.62782.3702
H41.01183.61501.62781.62782.3702
H51.01183.61501.62781.62782.3702
H61.80091.31472.37022.37022.3702

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 107.097
H3 N1 H5 107.097 H3 N1 H6 111.753
H4 N1 H5 107.097 H4 N1 H6 111.753
H5 N1 H6 111.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability