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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-516.808348
Energy at 298.15K 
HF Energy-516.334193
Nuclear repulsion energy48.673861
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-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 3506 3300 0.30      
2 A1 2564 2414 1303.34      
3 A1 1146 1078 119.23      
4 A1 170 160 16.56      
5 E 3633 3419 10.52      
5 E 3633 3419 10.52      
6 E 1691 1591 18.90      
6 E 1691 1591 18.90      
7 E 710 668 44.35      
7 E 710 668 44.35      
8 E 210 198 19.63      
8 E 210 198 19.63      

Unscaled Zero Point Vibrational Energy (zpe) 9936.5 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 9352.3 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-pVTZ
ABC
6.32984 0.13825 0.13825

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.952
Cl2 0.000 0.000 1.220
H3 0.000 0.939 -2.330
H4 0.813 -0.469 -2.330
H5 -0.813 -0.469 -2.330
H6 0.000 0.000 -0.088

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.17261.01181.01181.01181.8645
Cl23.17263.67263.67263.67261.3080
H31.01183.67261.62561.62562.4311
H41.01183.67261.62561.62562.4311
H51.01183.67261.62561.62562.4311
H61.86451.30802.43112.43112.4311

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 106.890
H3 N1 H5 106.890 H3 N1 H6 111.943
H4 N1 H5 106.890 H4 N1 H6 111.943
H5 N1 H6 111.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability