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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-516.667054
Energy at 298.15K 
HF Energy-516.297470
Nuclear repulsion energy48.458550
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/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 3476 3293 0.51      
2 A1 2596 2459 1326.73      
3 A1 1187 1125 84.12      
4 A1 184 175 17.26      
5 E 3605 3415 5.01      
5 E 3605 3415 5.01      
6 E 1680 1592 13.68      
6 E 1680 1592 13.68      
7 E 741 702 64.11      
7 E 741 702 64.11      
8 E 221 210 21.24      
8 E 221 210 21.24      

Unscaled Zero Point Vibrational Energy (zpe) 9969.7 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 9444.3 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/cc-pVDZ
ABC
6.29914 0.13809 0.13809

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.946
Cl2 0.000 0.000 1.222
H3 0.000 0.941 -2.353
H4 0.815 -0.470 -2.353
H5 -0.815 -0.470 -2.353
H6 0.000 0.000 -0.098

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16861.02481.02481.02481.8480
Cl23.16863.69663.69663.69661.3207
H31.02483.69661.62951.62952.4427
H41.02483.69661.62951.62952.4427
H51.02483.69661.62951.62952.4427
H61.84801.32072.44272.44272.4427

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 105.323
H3 N1 H5 105.323 H3 N1 H6 113.356
H4 N1 H5 105.323 H4 N1 H6 113.356
H5 N1 H6 113.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability