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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-516.413301
Energy at 298.15K 
HF Energy-516.226283
Nuclear repulsion energy50.610067
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/6-31G
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 3430 3305 21.19      
2 A1 1459 1406 1945.65      
3 A1 1357 1308 2408.10      
4 A1 385 371 197.11      
5 E 3570 3440 53.80      
5 E 3570 3440 53.80      
6 E 1745 1682 28.60      
6 E 1745 1682 28.60      
7 E 1586 1528 111.61      
7 E 1586 1528 111.61      
8 E 371 358 4.80      
8 E 371 358 4.80      

Unscaled Zero Point Vibrational Energy (zpe) 10587.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 10202.0 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/6-31G
ABC
5.90706 0.16309 0.16309

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.776
Cl2 0.000 0.000 1.138
H3 0.000 0.972 -2.099
H4 0.841 -0.486 -2.099
H5 -0.841 -0.486 -2.099
H6 0.000 0.000 -0.606

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N12.91381.02391.02391.02391.1702
Cl22.91383.37963.37963.37961.7436
H31.02393.37961.68281.68281.7816
H41.02393.37961.68281.68281.7816
H51.02393.37961.68281.68281.7816
H61.17021.74361.78161.78161.7816

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 110.521
H3 N1 H5 110.521 H3 N1 H6 108.400
H4 N1 H5 110.521 H4 N1 H6 108.400
H5 N1 H6 108.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability