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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-516.636161
Energy at 298.15K 
HF Energy-516.274811
Nuclear repulsion energy48.737280
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 QCISD/6-31G**
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 3544 3336 1.15      
2 A1 2612 2459 1213.86      
3 A1 1192 1123 123.55      
4 A1 186 175 15.17      
5 E 3683 3467 4.95      
5 E 3683 3467 4.95      
6 E 1723 1622 20.87      
6 E 1723 1622 20.87      
7 E 742 698 83.24      
7 E 742 698 83.24      
8 E 244 230 24.05      
8 E 244 230 24.05      

Unscaled Zero Point Vibrational Energy (zpe) 10158.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9562.9 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 QCISD/6-31G**
ABC
6.31556 0.13895 0.13895

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 0.940 -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
N13.16361.01411.01411.01411.8586
Cl23.16363.66763.66763.66761.3050
H31.01413.66761.62741.62742.4292
H41.01413.66761.62741.62742.4292
H51.01413.66761.62741.62742.4292
H61.85861.30502.42922.42922.4292

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 106.717
H3 N1 H5 106.717 H3 N1 H6 112.102
H4 N1 H5 106.717 H4 N1 H6 112.102
H5 N1 H6 112.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability