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All results from a given calculation for AsF (Arsenic monofluoride)

using model chemistry: TPSSh/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-2335.671872
Energy at 298.15K-2335.670089
HF Energy-2335.671872
Nuclear repulsion energy89.061545
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 663 639 88.06      

Unscaled Zero Point Vibrational Energy (zpe) 331.6 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 319.5 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/TZVP
B
0.35719

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.378
F2 0.000 0.000 -1.387

Atom - Atom Distances (Å)
  As1 F2
As11.7647
F21.7647

picture of Arsenic monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.370      
2 F -0.370      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.916 1.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.560 0.000 0.000
y 0.000 2.560 0.000
z 0.000 0.000 3.807


<r2> (average value of r2) Å2
<r2> 36.288
(<r2>)1/2 6.024