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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2530.575607
Energy at 298.15K-2530.575358
Nuclear repulsion energy334.751273
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/6-31G(2df,p)
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 858 777 89.95      
2 A1 399 361 37.61      
3 E 823 745 133.58      
3 E 823 745 133.58      
4 E 310 281 6.28      
4 E 310 281 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 1761.9 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 1595.4 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/6-31G(2df,p)
ABC
0.20518 0.20518 0.14536

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.389
F2 0.000 1.426 -0.475
F3 1.235 -0.713 -0.475
F4 -1.235 -0.713 -0.475

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.66781.66781.6678
F21.66782.47072.4707
F31.66782.47072.4707
F41.66782.47072.4707

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 95.584 F2 As1 F4 95.584
F3 As1 F4 95.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.206      
2 F -0.402      
3 F -0.402      
4 F -0.402      


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 2.011 2.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.632 0.000 0.000
y 0.000 -32.632 0.000
z 0.000 0.000 -31.682
Traceless
 xyz
x -0.475 0.000 0.000
y 0.000 -0.475 0.000
z 0.000 0.000 0.951
Polar
3z2-r21.902
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 3.656 0.000 0.000
y 0.000 3.656 0.000
z 0.000 0.000 3.140


<r2> (average value of r2) Å2
<r2> 86.213
(<r2>)1/2 9.285