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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-2530.483327
Energy at 298.15K-2530.482793
Nuclear repulsion energy319.041420
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 CID/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 760 711 62.82      
2 A1 335 314 46.45      
3 E 755 706 92.59      
3 E 755 706 92.59      
4 E 257 241 9.38      
4 E 257 241 9.38      

Unscaled Zero Point Vibrational Energy (zpe) 1560.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1459.0 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 CID/6-31G
ABC
0.18618 0.18618 0.13249

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.410
F2 0.000 1.494 -0.502
F3 1.294 -0.747 -0.502
F4 -1.294 -0.747 -0.502

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.75051.75051.7505
F21.75052.58792.5879
F31.75052.58792.5879
F41.75052.58792.5879

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 95.328 F2 As1 F4 95.328
F3 As1 F4 95.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability