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

using model chemistry: CCSD(T)/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(T)/cc-pVDZ
 hartrees
Energy at 0K-516.674018
Energy at 298.15K 
HF Energy-516.297179
Nuclear repulsion energy48.594188
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)/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 3453 3380 0.00      
2 A1 2548 2494 0.00      
3 A1 1184 1159 0.00      
4 A1 189 185 0.00      
5 E 3584 3508 0.00      
5 E 3584 3508 0.00      
6 E 1671 1635 0.00      
6 E 1671 1635 0.00      
7 E 757 741 0.00      
7 E 757 741 0.00      
8 E 221 216 0.00      
8 E 221 216 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9919.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 9709.5 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)/cc-pVDZ
ABC
6.28981 0.13957 0.13957

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.934
Cl2 0.000 0.000 1.216
H3 0.000 0.942 -2.343
H4 0.815 -0.471 -2.343
H5 -0.815 -0.471 -2.343
H6 0.000 0.000 -0.108

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.15051.02641.02641.02641.8259
Cl23.15053.68163.68163.68161.3246
H31.02643.68161.63071.63072.4248
H41.02643.68161.63071.63072.4248
H51.02643.68161.63071.63072.4248
H61.82591.32462.42482.42482.4248

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 105.204
H3 N1 H5 105.204 H3 N1 H6 113.460
H4 N1 H5 105.204 H4 N1 H6 113.460
H5 N1 H6 113.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability