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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2531.396013
Energy at 298.15K-2531.395629
HF Energy-2530.573980
Nuclear repulsion energy329.381766
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/6-31G(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 807 764 67.22      
2 A1 366 347 27.00      
3 E 783 741 110.14      
3 E 783 741 110.14      
4 E 286 271 4.81      
4 E 286 271 4.81      

Unscaled Zero Point Vibrational Energy (zpe) 1655.2 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1568.1 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/6-31G(2df,p)
ABC
0.19878 0.19878 0.14042

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.381
F2 0.000 1.507 -0.466
F3 1.305 -0.754 -0.466
F4 -1.305 -0.754 -0.466

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.72871.72871.7287
F21.72872.61052.6105
F31.72872.61052.6105
F41.72872.61052.6105

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 98.054 F2 As1 F4 98.054
F3 As1 F4 98.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability