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All results from a given calculation for AlF2Cl (Aluminum chloride difluoride)

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-901.047077
Energy at 298.15K-901.048110
HF Energy-900.492574
Nuclear repulsion energy196.868336
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 852 813        
2 A1 519 496        
3 A1 246 235        
4 B1 269 257        
5 B2 977 933        
6 B2 192 184        

Unscaled Zero Point Vibrational Energy (zpe) 1528.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1458.9 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
0.22084 0.10531 0.07131

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 -0.418
Cl2 0.000 0.000 1.651
F3 0.000 1.417 -1.257
F4 0.000 -1.417 -1.257

Atom - Atom Distances (Å)
  Al1 Cl2 F3 F4
Al12.06871.64741.6474
Cl22.06873.23533.2353
F31.64743.23532.8347
F41.64743.23532.8347

picture of Aluminum chloride difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Al1 F3 120.642 Cl2 Al1 F4 120.642
F3 Al1 F4 118.716
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability