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

using model chemistry: HF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-2532.605156
Energy at 298.15K-2532.604720
Nuclear repulsion energy328.027143
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 767 697 97.64      
2 A1 370 336 42.17      
3 E 728 662 140.45      
3 E 728 662 140.45      
4 E 283 258 8.10      
4 E 283 258 8.10      

Unscaled Zero Point Vibrational Energy (zpe) 1579.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1435.3 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/6-311G**
ABC
0.19682 0.19682 0.14005

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.399
F2 0.000 1.453 -0.488
F3 1.259 -0.727 -0.488
F4 -1.259 -0.727 -0.488

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.70251.70251.7025
F21.70252.51712.5171
F31.70252.51712.5171
F41.70252.51712.5171

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 95.330 F2 As1 F4 95.330
F3 As1 F4 95.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.520      
2 F -0.507      
3 F -0.507      
4 F -0.507      


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 3.082 3.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.136 0.000 0.000
y 0.000 -34.136 0.000
z 0.000 0.000 -31.621
Traceless
 xyz
x -1.257 0.000 0.000
y 0.000 -1.257 0.000
z 0.000 0.000 2.515
Polar
3z2-r25.029
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 3.369 0.000 0.000
y 0.000 3.369 0.000
z 0.000 0.000 2.655


<r2> (average value of r2) Å2
<r2> 89.501
(<r2>)1/2 9.460