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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1261.052619
Energy at 298.15K-1261.053422
HF Energy-1260.534896
Nuclear repulsion energy243.037420
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 MP4/6-31G*
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 913 872        
2 A1 447 427        
3 A1 158 150        
4 B1 237 226        
5 B2 651 622        
6 B2 210 200        

Unscaled Zero Point Vibrational Energy (zpe) 1307.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1248.6 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 MP4/6-31G*
ABC
0.15280 0.07391 0.04982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

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 2.002
Cl3 0.000 1.806 -0.664
Cl4 0.000 -1.806 -0.664

Atom - Atom Distances (Å)
  Al1 F2 Cl3 Cl4
Al11.64942.07232.0723
F21.64943.22003.2200
Cl32.07233.22003.6117
Cl42.07233.22003.6117

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 119.377 F2 Al1 Cl4 119.377
Cl3 Al1 Cl4 121.247
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability