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

using model chemistry: ROHF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-539.617460
Energy at 298.15K 
HF Energy-539.617460
Nuclear repulsion energy108.353375
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 ROHF/6-31G**
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 940 803 145.52      
2 A1 385 329 14.76      
3 B2 930 795 191.25      

Unscaled Zero Point Vibrational Energy (zpe) 1127.4 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 963.5 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 ROHF/6-31G**
ABC
0.91972 0.31152 0.23270

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.193 -0.471
F3 0.000 -1.193 -0.471

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58061.5806
F21.58062.3868
F31.58062.3868

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 98.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.909      
2 F -0.455      
3 F -0.455      


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 1.473 1.473
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.484 0.000 0.000
y 0.000 -23.802 0.002
z 0.000 0.002 -22.031
Traceless
 xyz
x 1.432 0.000 0.000
y 0.000 -2.044 0.002
z 0.000 0.002 0.612
Polar
3z2-r21.225
x2-y22.318
xy0.000
xz0.000
yz0.002


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


<r2> (average value of r2) Å2
<r2> 48.438
(<r2>)1/2 6.960