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

using model chemistry: CCSD(T)/cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-516.868904
Energy at 298.15K 
HF Energy-516.342161
Nuclear repulsion energy49.128445
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-pVQZ
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 3482 3376 0.00      
2 A1 2419 2345 0.00      
3 A1 1127 1093 0.00      
4 A1 179 173 0.00      
5 E 3612 3503 0.00      
5 E 3612 3502 0.00      
6 E 1672 1622 0.00      
6 E 1672 1621 0.00      
7 E 748 725 0.00      
7 E 748 725 0.00      
8 E 217 210 0.00      
8 E 217 210 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9851.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 9553.2 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 CCSD(T)/cc-pVQZ
ABC
6.30216 0.14273 0.14273

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.919
Cl2 0.000 0.000 1.202
H3 0.000 0.941 -2.294
H4 0.815 -0.470 -2.294
H5 -0.815 -0.470 -2.294
H6 0.000 0.000 -0.117

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.12091.01261.01261.01261.8024
Cl23.12093.62033.62033.62031.3185
H31.01263.62031.62911.62912.3720
H41.01263.62031.62911.62922.3720
H51.01263.62031.62911.62922.3720
H61.80241.31852.37202.37202.3720

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 107.110
H3 N1 H5 107.110 H3 N1 H6 111.740
H4 N1 H5 107.110 H4 N1 H6 111.740
H5 N1 H6 111.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability