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

using model chemistry: MP2/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-516.674216
Energy at 298.15K 
HF Energy-516.306207
Nuclear repulsion energy49.510346
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 MP2/daug-cc-pVDZ
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 3471 3471 0.02      
2 A1 2232 2232 2218.94      
3 A1 1133 1133 108.95      
4 A1 195 195 39.73      
5 E 3626 3626 19.70      
5 E 3626 3626 19.70      
6 E 1644 1644 20.03      
6 E 1644 1644 20.03      
7 E 838 838 29.88      
7 E 838 838 29.88      
8 E 237 237 14.44      
8 E 237 237 14.44      

Unscaled Zero Point Vibrational Energy (zpe) 9859.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9859.6 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 MP2/daug-cc-pVDZ
ABC
6.22129 0.14778 0.14778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.881
Cl2 0.000 0.000 1.183
H3 0.000 0.947 -2.261
H4 0.820 -0.473 -2.261
H5 -0.820 -0.473 -2.261
H6 0.000 0.000 -0.161

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.06341.02031.02031.02031.7198
Cl23.06343.57173.57173.57171.3436
H31.02033.57171.63971.63972.3038
H41.02033.57171.63971.63972.3038
H51.02033.57171.63971.63972.3038
H61.71981.34362.30382.30382.3038

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 106.940
H3 N1 H5 106.940 H3 N1 H6 111.897
H4 N1 H5 106.940 H4 N1 H6 111.897
H5 N1 H6 111.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability