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

using model chemistry: ROHF/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-539.767571
Energy at 298.15K 
HF Energy-539.767571
Nuclear repulsion energy110.098809
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/cc-pVQZ
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 940 940 161.54      
2 A1 411 411 11.74      
3 B2 914 914 207.79      

Unscaled Zero Point Vibrational Energy (zpe) 1132.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1132.2 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 ROHF/cc-pVQZ
ABC
0.94195 0.32311 0.24058

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.559
F2 0.000 1.172 -0.466
F3 0.000 -1.172 -0.466

Atom - Atom Distances (Å)
  P1 F2 F3
P11.55621.5562
F21.55622.3436
F31.55622.3436

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 97.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.751      
2 F -0.375      
3 F -0.375      


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 1.041 1.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.035 0.000 0.000
y 0.000 -23.599 0.002
z 0.000 0.002 -22.680
Traceless
 xyz
x 1.105 0.000 0.000
y 0.000 -1.241 0.002
z 0.000 0.002 0.136
Polar
3z2-r20.272
x2-y21.564
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> 47.519
(<r2>)1/2 6.893