return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-516.594729
Energy at 298.15K 
HF Energy-516.256807
Nuclear repulsion energy48.461082
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 CCSD/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 3473 3280 1.87      
2 A1 2530 2389 1113.98      
3 A1 1228 1160 136.21      
4 A1 195 184 13.89      
5 E 3608 3407 5.26      
5 E 3608 3407 5.26      
6 E 1741 1644 25.80      
6 E 1741 1644 25.80      
7 E 735 694 100.45      
7 E 735 694 100.45      
8 E 244 231 23.92      
8 E 244 231 23.92      

Unscaled Zero Point Vibrational Energy (zpe) 10041.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 9482.0 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 CCSD/6-31G*
ABC
6.24445 0.13756 0.13756

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.956
Cl2 0.000 0.000 1.224
H3 0.000 0.945 -2.340
H4 0.818 -0.472 -2.340
H5 -0.818 -0.472 -2.340
H6 0.000 0.000 -0.093

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.17931.02011.02011.02011.8622
Cl23.17933.68693.68693.68691.3171
H31.02013.68691.63671.63672.4373
H41.02013.68691.63671.63672.4373
H51.02013.68691.63671.63672.4373
H61.86221.31712.43732.43732.4373

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 106.675
H3 N1 H5 106.675 H3 N1 H6 112.140
H4 N1 H5 106.675 H4 N1 H6 112.140
H5 N1 H6 112.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability