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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-516.640945
Energy at 298.15K 
HF Energy-516.279440
Nuclear repulsion energy48.620269
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 MP3/6-31+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 3581 3332 0.08      
2 A1 2660 2475 1184.49      
3 A1 1179 1097 174.52      
4 A1 175 163 14.13      
5 E 3720 3461 12.09      
5 E 3720 3461 12.09      
6 E 1707 1588 28.69      
6 E 1707 1588 28.69      
7 E 718 668 81.18      
7 E 718 668 81.18      
8 E 238 221 19.59      
8 E 238 221 19.59      

Unscaled Zero Point Vibrational Energy (zpe) 10179.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 9471.6 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 MP3/6-31+G**
ABC
6.29880 0.13757 0.13757

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.959
Cl2 0.000 0.000 1.223
H3 0.000 0.941 -2.332
H4 0.815 -0.470 -2.332
H5 -0.815 -0.470 -2.332
H6 0.000 0.000 -0.078

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.18161.01231.01231.01231.8811
Cl23.18163.67753.67753.67751.3005
H31.01233.67751.62961.62962.4430
H41.01233.67751.62961.62962.4430
H51.01233.67751.62961.62962.4430
H61.88111.30052.44302.44302.4430

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 107.203
H3 N1 H5 107.203 H3 N1 H6 111.654
H4 N1 H5 107.203 H4 N1 H6 111.654
H5 N1 H6 111.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability