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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-516.644828
Energy at 298.15K 
HF Energy-516.279355
Nuclear repulsion energy48.389881
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/6-31+G**
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 3537 3343 0.02      
2 A1 2673 2527 1083.17      
3 A1 1178 1114 165.77      
4 A1 172 163 12.43      
5 E 3677 3476 9.10      
5 E 3677 3476 9.10      
6 E 1702 1609 27.06      
6 E 1702 1609 27.06      
7 E 698 660 81.31      
7 E 698 660 81.31      
8 E 233 220 19.47      
8 E 233 220 19.47      

Unscaled Zero Point Vibrational Energy (zpe) 10090.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 9539.8 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/6-31+G**
ABC
6.28202 0.13580 0.13580

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.972
Cl2 0.000 0.000 1.231
H3 0.000 0.942 -2.349
H4 0.816 -0.471 -2.349
H5 -0.816 -0.471 -2.349
H6 0.000 0.000 -0.070

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.20231.01481.01481.01481.9022
Cl23.20233.70133.70133.70131.3002
H31.01483.70131.63181.63182.4663
H41.01483.70131.63181.63182.4663
H51.01483.70131.63181.63182.4663
H61.90221.30022.46632.46632.4663

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 107.028
H3 N1 H5 107.028 H3 N1 H6 111.816
H4 N1 H5 107.029 H4 N1 H6 111.816
H5 N1 H6 111.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability