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

using model chemistry: HF/3-21G

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/3-21G
 hartrees
Energy at 0K-2520.244284
Energy at 298.15K-2520.243967
Nuclear repulsion energy330.801366
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/3-21G
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 863 782 59.36      
2 A1 377 341 59.98      
3 E 845 765 86.89      
3 E 845 765 86.89      
4 E 286 259 10.54      
4 E 286 259 10.54      

Unscaled Zero Point Vibrational Energy (zpe) 1750.6 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1585.3 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 HF/3-21G
ABC
0.20010 0.20010 0.14259

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.397
F2 0.000 1.440 -0.485
F3 1.247 -0.720 -0.485
F4 -1.247 -0.720 -0.485

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.68841.68841.6884
F21.68842.49462.4946
F31.68842.49462.4946
F41.68842.49462.4946

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 95.246 F2 As1 F4 95.246
F3 As1 F4 95.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.635      
2 F -0.545      
3 F -0.545      
4 F -0.545      


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 3.318 3.318
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.035 0.000 0.000
y 0.000 -34.035 0.000
z 0.000 0.000 -31.141
Traceless
 xyz
x -1.447 0.000 0.000
y 0.000 -1.447 0.000
z 0.000 0.000 2.894
Polar
3z2-r25.788
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 2.806 0.000 0.000
y 0.000 2.806 0.000
z 0.000 0.000 1.761


<r2> (average value of r2) Å2
<r2> 88.191
(<r2>)1/2 9.391