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All results from a given calculation for PF2 (Phosphorus difluoride)

using model chemistry: PBEPBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-540.811669
Energy at 298.15K 
HF Energy-540.811669
Nuclear repulsion energy105.756708
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 PBEPBE/cc-pVTZ
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 813 808 95.73 7.02 0.24 0.39
2 A1 332 330 5.86 1.07 0.61 0.76
3 B2 802 796 150.41 5.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 973.4 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 966.7 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 PBEPBE/cc-pVTZ
ABC
0.89778 0.29282 0.22080

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.572
F2 0.000 1.231 -0.477
F3 0.000 -1.231 -0.477

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61731.6173
F21.61732.4618
F31.61732.4618

picture of Phosphorus difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 99.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.462      
2 F -0.231      
3 F -0.231      


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 0.993 0.993
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.237 0.000 0.000
y 0.000 -23.391 0.000
z 0.000 0.000 -22.034
Traceless
 xyz
x 0.475 0.000 0.000
y 0.000 -1.255 0.000
z 0.000 0.000 0.780
Polar
3z2-r21.560
x2-y21.154
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.885 0.000 0.000
y 0.000 3.675 0.000
z 0.000 0.000 3.254


<r2> (average value of r2) Å2
<r2> 50.363
(<r2>)1/2 7.097