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All results from a given calculation for AsF3 (Arsenic trifluoride)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2533.427955
Energy at 298.15K-2533.427474
HF Energy-2533.427955
Nuclear repulsion energy327.669103
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 TPSSh/6-31G(2df,p)
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 774 747 59.68      
2 A1 345 333 20.68      
3 E 751 724 100.26      
3 E 751 724 100.21      
4 E 271 261 3.83      
4 E 271 261 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 1580.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1525.4 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 TPSSh/6-31G(2df,p)
ABC
0.19683 0.19683 0.13871

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.382
F2 0.000 1.506 -0.467
F3 1.304 -0.753 -0.467
F4 -1.304 -0.753 -0.467

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.72901.72901.7290
F21.72902.60822.6082
F31.72902.60822.6082
F41.72902.60822.6082

picture of Arsenic trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 As1 F3 97.918 F2 As1 F4 97.918
F3 As1 F4 97.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability