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

using model chemistry: mPW1PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-541.013133
Energy at 298.15K 
HF Energy-541.013133
Nuclear repulsion energy108.061836
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 mPW1PW91/6-31G(2df,p)
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 876 836 96.45 5.96 0.29 0.45
2 A1 358 342 7.11 0.66 0.58 0.73
3 B2 873 834 138.64 4.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1053.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1005.7 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 mPW1PW91/6-31G(2df,p)
ABC
0.93710 0.30576 0.23054

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.560
F2 0.000 1.205 -0.467
F3 0.000 -1.205 -0.467

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58281.5828
F21.58282.4091
F31.58282.4091

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 99.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.276      
2 F -0.138      
3 F -0.138      


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 0.796 0.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.741 0.000 0.000
y 0.000 -22.635 0.000
z 0.000 0.000 -21.716
Traceless
 xyz
x 0.435 0.000 0.000
y 0.000 -0.906 0.000
z 0.000 0.000 0.471
Polar
3z2-r20.943
x2-y20.894
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.951 0.000 0.000
y 0.000 3.394 0.000
z 0.000 0.000 2.980


<r2> (average value of r2) Å2
<r2> 48.503
(<r2>)1/2 6.964