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

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-2533.419142
Energy at 298.15K-2533.418613
Nuclear repulsion energy321.768319
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 B3LYP/6-31+G**
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 738 712 77.47      
2 A1 349 337 21.57      
3 E 717 691 135.50      
3 E 717 691 135.48      
4 E 268 258 4.92      
4 E 268 258 4.92      

Unscaled Zero Point Vibrational Energy (zpe) 1528.0 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1473.3 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 B3LYP/6-31+G**
ABC
0.18974 0.18974 0.13390

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.403
F2 0.000 1.486 -0.492
F3 1.287 -0.743 -0.492
F4 -1.287 -0.743 -0.492

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.73461.73461.7346
F21.73462.57422.5742
F31.73462.57422.5742
F41.73462.57422.5742

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 95.806 F2 As1 F4 95.806
F3 As1 F4 95.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 1.232      
2 F -0.411      
3 F -0.411      
4 F -0.411      


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 2.742 2.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.333 0.000 0.000
y 0.000 -34.333 0.000
z 0.000 0.000 -31.697
Traceless
 xyz
x -1.318 0.000 0.000
y 0.000 -1.318 0.000
z 0.000 0.000 2.637
Polar
3z2-r25.273
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 4.371 0.000 0.000
y 0.000 4.372 -0.001
z 0.000 -0.001 3.756


<r2> (average value of r2) Å2
<r2> 92.415
(<r2>)1/2 9.613