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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-516.808289
Energy at 298.15K-516.802497
HF Energy-516.257802
Nuclear repulsion energy48.398808
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 HF/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 3693 3480 5.38 104.79 0.04 0.08
2 A1 2744 2586 1035.31 401.69 0.38 0.55
3 A1 1274 1200 199.93 0.84 0.01 0.01
4 A1 184 173 9.77 0.54 0.40 0.57
5 E 3826 3605 10.40 62.62 0.75 0.86
5 E 3826 3605 10.40 62.62 0.75 0.86
6 E 1841 1735 28.88 10.55 0.75 0.86
6 E 1841 1735 28.88 10.55 0.75 0.86
7 E 700 659 110.90 1.80 0.75 0.86
7 E 700 659 110.90 1.80 0.75 0.86
8 E 244 230 22.61 5.36 0.75 0.86
8 E 244 230 22.61 5.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10558.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9948.2 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=FULL/6-31G*
ABC
6.23492 0.14451 0.14451

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.905
Cl2 0.000 0.000 1.195
H3 0.000 0.946 -2.281
H4 0.819 -0.473 -2.281
H5 -0.819 -0.473 -2.281
H6 0.000 0.000 -0.134

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.10041.01771.01771.01771.7711
Cl23.10043.60273.60273.60271.3293
H31.01773.60271.63791.63792.3462
H41.01773.60271.63791.63792.3462
H51.01773.60271.63791.63792.3462
H61.77111.32932.34622.34622.3462

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 107.489
H3 N1 H5 107.489 H3 N1 H6 111.388
H4 N1 H5 107.489 H4 N1 H6 111.388
H5 N1 H6 111.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability