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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-516.635986
Energy at 298.15K 
HF Energy-516.274818
Nuclear repulsion energy48.738005
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3546 3307 1.19      
2 A1 2612 2436 1210.69      
3 A1 1193 1113 124.62      
4 A1 186 173 15.17      
5 E 3685 3436 5.09      
5 E 3685 3436 5.09      
6 E 1723 1607 20.98      
6 E 1723 1607 20.98      
7 E 742 692 83.49      
7 E 742 692 83.49      
8 E 244 228 24.04      
8 E 244 228 24.04      

Unscaled Zero Point Vibrational Energy (zpe) 10162.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 9477.7 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/6-31G**
ABC
6.31697 0.13894 0.13894

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

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 1.217
H3 0.000 0.939 -2.328
H4 0.814 -0.470 -2.328
H5 -0.814 -0.470 -2.328
H6 0.000 0.000 -0.088

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16371.01401.01401.01401.8588
Cl23.16373.66763.66763.66761.3049
H31.01403.66761.62721.62722.4293
H41.01403.66761.62721.62722.4293
H51.01403.66761.62721.62722.4293
H61.85881.30492.42932.42932.4293

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 106.716
H3 N1 H5 106.716 H3 N1 H6 112.103
H4 N1 H5 106.716 H4 N1 H6 112.103
H5 N1 H6 112.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability