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

using model chemistry: BLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-2535.484738
Energy at 298.15K-2535.483975
Nuclear repulsion energy313.634869
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 BLYP/cc-pVDZ
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 683 684 49.93      
2 A1 294 295 18.42      
3 E 665 666 89.98      
3 E 665 666 89.97      
4 E 228 228 4.24      
4 E 228 228 4.24      

Unscaled Zero Point Vibrational Energy (zpe) 1381.0 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 1383.2 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 BLYP/cc-pVDZ
ABC
0.18104 0.18104 0.12541

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.403
F2 0.000 1.536 -0.492
F3 1.330 -0.768 -0.492
F4 -1.330 -0.768 -0.492

Atom - Atom Distances (Å)
  As1 F2 F3 F4
As11.77731.77731.7773
F21.77732.66002.6600
F31.77732.66002.6600
F41.77732.66002.6600

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 96.893 F2 As1 F4 96.893
F3 As1 F4 96.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.950      
2 F -0.317      
3 F -0.317      
4 F -0.317      


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 2.499 2.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.306 0.000 0.000
y 0.000 -33.306 0.000
z 0.000 0.000 -30.460
Traceless
 xyz
x -1.423 0.000 0.000
y 0.000 -1.423 0.000
z 0.000 0.000 2.846
Polar
3z2-r25.692
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 3.741 0.000 0.000
y 0.000 3.741 -0.000
z 0.000 -0.000 3.033


<r2> (average value of r2) Å2
<r2> 95.772
(<r2>)1/2 9.786