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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-77.597084
Energy at 298.15K-77.596474
Nuclear repulsion energy61.639769
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 HF/CEP-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 698 629 82.16      
2 A1 333 300 47.20      
3 E 690 622 129.95      
3 E 690 622 129.95      
4 E 261 236 9.21      
4 E 261 236 9.21      

Unscaled Zero Point Vibrational Energy (zpe) 1467.5 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1322.8 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 HF/CEP-31G
ABC
0.18370 0.18370 0.13276

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.421
F2 0.000 1.493 -0.514
F3 1.293 -0.746 -0.514
F4 -1.293 -0.746 -0.514

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.76111.76111.7611
F21.76112.58532.5853
F31.76112.58532.5853
F41.76112.58532.5853

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 94.445 F2 As1 F4 94.445
F3 As1 F4 94.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.535      
2 F -0.512      
3 F -0.512      
4 F -0.512      


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 4.406 4.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.666 0.000 0.000
y 0.000 -32.666 0.000
z 0.000 0.000 -28.476
Traceless
 xyz
x -2.095 0.000 0.000
y 0.000 -2.095 0.000
z 0.000 0.000 4.190
Polar
3z2-r28.380
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 3.590 0.000 0.000
y 0.000 3.590 0.000
z 0.000 0.000 2.494


<r2> (average value of r2) Å2
<r2> 72.750
(<r2>)1/2 8.529