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

using model chemistry: ROHF/aug-cc-pVDZ

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 ROHF/aug-cc-pVDZ
 hartrees
Energy at 0K-2333.627958
Energy at 298.15K-2333.626202
HF Energy-2333.627958
Nuclear repulsion energy90.045307
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 ROHF/aug-cc-pVDZ
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 719 719 134.31      

Unscaled Zero Point Vibrational Energy (zpe) 359.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 359.3 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 ROHF/aug-cc-pVDZ
B
0.36512

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.374
F2 0.000 0.000 -1.371

Atom - Atom Distances (Å)
  As1 F2
As11.7454
F21.7454

picture of Arsenic monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.662      
2 F -0.662      


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 1.985 1.985
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.497 0.000 0.000
y 0.000 -22.497 0.000
z 0.000 0.000 -24.782
Traceless
 xyz
x 1.142 0.000 0.000
y 0.000 1.142 0.000
z 0.000 0.000 -2.284
Polar
3z2-r2-4.569
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 36.070
(<r2>)1/2 6.006