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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/6-31G*
 hartrees
Energy at 0K-516.612291
Energy at 298.15K 
HF Energy-516.256593
Nuclear repulsion energy48.574433
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(T)=FULL/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 3451 3350 0.00      
2 A1 2474 2401 0.00      
3 A1 1226 1190 0.00      
4 A1 198 192 0.00      
5 E 3589 3484 0.00      
5 E 3589 3484 0.00      
6 E 1736 1685 0.00      
6 E 1735 1685 0.00      
7 E 751 729 0.00      
7 E 751 729 0.00      
8 E 245 238 0.00      
8 E 245 238 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9995.0 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 9702.2 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 CCSD(T)=FULL/6-31G*
ABC
6.23176 0.13882 0.13882

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.946
Cl2 0.000 0.000 1.218
H3 0.000 0.946 -2.331
H4 0.819 -0.473 -2.331
H5 -0.819 -0.473 -2.331
H6 0.000 0.000 -0.103

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4 H5 H6
N13.16401.02131.02131.02131.8427
Cl23.16403.67313.67313.67311.3213
H31.02133.67311.63831.63832.4204
H41.02133.67311.63831.63832.4204
H51.02133.67311.63831.63832.4204
H61.84271.32132.42042.42042.4204

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 106.653
H3 N1 H5 106.653 H3 N1 H6 112.161
H4 N1 H5 106.653 H4 N1 H6 112.161
H5 N1 H6 112.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability