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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-1261.179774
Energy at 298.15K-1261.180579
Nuclear repulsion energy243.752183
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 QCISD/6-311G**
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 908 866 152.32      
2 A1 450 430 9.99      
3 A1 154 147 9.88      
4 B1 236 226 76.14      
5 B2 652 622 247.86      
6 B2 201 192 29.76      

Unscaled Zero Point Vibrational Energy (zpe) 1300.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1240.9 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 QCISD/6-311G**
ABC
0.15306 0.07458 0.05015

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.350
F2 0.000 0.000 2.001
Cl3 0.000 1.798 -0.663
Cl4 0.000 -1.798 -0.663

Atom - Atom Distances (Å)
  Al1 F2 Cl3 Cl4
Al11.65142.06352.0635
F21.65143.21423.2142
Cl32.06353.21423.5956
Cl42.06353.21423.5956

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 119.400 F2 Al1 Cl4 119.400
Cl3 Al1 Cl4 121.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability