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

using model chemistry: B3LYPultrafine/6-311G*

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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-2335.717123
Energy at 298.15K-2335.715331
HF Energy-2335.717123
Nuclear repulsion energy88.511414
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 B3LYPultrafine/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 Σ 648 626 69.13      

Unscaled Zero Point Vibrational Energy (zpe) 323.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 313.0 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 B3LYPultrafine/6-311G*
B
0.35279

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.380
F2 0.000 0.000 -1.395

Atom - Atom Distances (Å)
  As1 F2
As11.7757
F21.7757

picture of Arsenic monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.406      
2 F -0.406      


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 1.983 1.983
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.355 0.000 0.000
y 0.000 -22.355 0.000
z 0.000 0.000 -23.660
Traceless
 xyz
x 0.653 0.000 0.000
y 0.000 0.653 0.000
z 0.000 0.000 -1.305
Polar
3z2-r2-2.610
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.591 0.000 0.000
y 0.000 2.591 0.000
z 0.000 0.000 3.636


<r2> (average value of r2) Å2
<r2> 36.530
(<r2>)1/2 6.044