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All results from a given calculation for AlFCl2 (Aluminum dichloride fluoride)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1261.051164
Energy at 298.15K-1261.051971
HF Energy-1260.534984
Nuclear repulsion energy 
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)/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 919 885        
2 A1 447 430        
3 A1 158 152        
4 B1 238 229        
5 B2 650 626        
6 B2 211 203        

Unscaled Zero Point Vibrational Energy (zpe) 1311.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1261.8 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)/6-31G*
ABC
0.15318 0.07386 0.04983

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.352
F2 0.000 0.000 1.999
Cl3 0.000 1.806 -0.664
Cl4 0.000 -1.806 -0.664

Atom - Atom Distances (Å)
  Al1 F2 Cl3 Cl4
Al11.64662.07252.0725
F21.64663.21753.2175
Cl32.07253.21753.6129
Cl42.07253.21753.6129

picture of Aluminum dichloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Al1 Cl3 119.352 F2 Al1 Cl4 119.352
Cl3 Al1 Cl4 121.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability