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

using model chemistry: QCISD(T)/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 QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-516.714109
Energy at 298.15K 
HF Energy-516.306675
Nuclear repulsion energy48.848473
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(T)/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 3433 3433 0.00      
2 A1 2384 2384 0.00      
3 A1 1140 1140 0.00      
4 A1 181 181 0.00      
5 E 3571 3571 0.00      
5 E 3571 3571 0.00      
6 E 1647 1647 0.00      
6 E 1647 1647 0.00      
7 E 758 758 0.00      
7 E 758 758 0.00      
8 E 218 218 0.00      
8 E 217 217 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9762.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9762.4 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(T)/daug-cc-pVDZ
ABC
6.21347 0.14183 0.14183

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.922
Cl2 0.000 0.000 1.206
H3 0.000 0.947 -2.309
H4 0.820 -0.474 -2.309
H5 -0.820 -0.474 -2.309
H6 0.000 0.000 -0.127

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.12851.02321.02321.02321.7952
Cl23.12853.64053.64053.64051.3333
H31.02323.64051.64071.64072.3786
H41.02323.64051.64071.64072.3786
H51.02323.64051.64071.64072.3786
H61.79521.33332.37862.37862.3786

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 106.605
H3 N1 H5 106.605 H3 N1 H6 112.204
H4 N1 H5 106.605 H4 N1 H6 112.204
H5 N1 H6 112.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability