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

using model chemistry: CCSD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-516.600164
Energy at 298.15K 
HF Energy-516.256574
Nuclear repulsion energy48.550410
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)/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 3450 3319 0.00      
2 A1 2478 2384 0.00      
3 A1 1226 1180 0.00      
4 A1 198 190 0.00      
5 E 3587 3451 0.00      
5 E 3587 3451 0.00      
6 E 1735 1669 0.00      
6 E 1735 1669 0.00      
7 E 748 719 0.00      
7 E 747 719 0.00      
8 E 245 236 0.00      
8 E 245 235 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9990.0 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9611.3 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(T)/6-31G*
ABC
6.23105 0.13863 0.13863

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.947
Cl2 0.000 0.000 1.219
H3 0.000 0.946 -2.333
H4 0.819 -0.473 -2.333
H5 -0.819 -0.473 -2.333
H6 0.000 0.000 -0.102

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16611.02161.02161.02161.8450
Cl23.16613.67583.67583.67581.3212
H31.02163.67581.63841.63842.4231
H41.02163.67581.63841.63842.4231
H51.02163.67581.63841.63842.4231
H61.84501.32122.42312.42312.4231

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 106.620
H3 N1 H5 106.620 H3 N1 H6 112.191
H4 N1 H5 106.620 H4 N1 H6 112.191
H5 N1 H6 112.191
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability