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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-541.113511
Energy at 298.15K 
HF Energy-541.113511
Nuclear repulsion energy107.790972
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 mPW1PW91/6-311+G(3df,2p)
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 853 853 124.96 7.07 0.52 0.68
2 A1 355 355 7.19 0.67 0.53 0.69
3 B2 836 836 181.04 6.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1022.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1022.1 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 mPW1PW91/6-311+G(3df,2p)
ABC
0.92236 0.30604 0.22979

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.204 -0.470
F3 0.000 -1.204 -0.470

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58771.5877
F21.58772.4081
F31.58772.4081

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 98.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.440      
2 F -0.220      
3 F -0.220      


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 0.980 0.980
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.341 0.000 0.000
y 0.000 -23.545 0.000
z 0.000 0.000 -22.440
Traceless
 xyz
x 0.652 0.000 0.000
y 0.000 -1.155 0.000
z 0.000 0.000 0.503
Polar
3z2-r21.006
x2-y21.205
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.647 0.000 0.000
y 0.000 3.884 0.000
z 0.000 0.000 3.583


<r2> (average value of r2) Å2
<r2> 49.083
(<r2>)1/2 7.006