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

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-541.157679
Energy at 298.15K 
HF Energy-541.157679
Nuclear repulsion energy104.957224
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 BLYP/aug-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 782 779 106.22 9.24 0.45 0.62
2 A1 324 323 5.60 0.91 0.59 0.74
3 B2 762 760 166.80 7.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 933.9 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 930.7 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 BLYP/aug-cc-pVTZ
ABC
0.88127 0.28894 0.21760

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.578
F2 0.000 1.239 -0.481
F3 0.000 -1.239 -0.481

Atom - Atom Distances (Å)
  P1 F2 F3
P11.62991.6299
F21.62992.4783
F31.62992.4783

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 98.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.898      
2 F -0.449      
3 F -0.449      


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 1.188 1.188
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.757 0.000 0.000
y 0.000 -24.231 0.000
z 0.000 0.000 -22.620
Traceless
 xyz
x 0.669 0.000 0.000
y 0.000 -1.543 0.000
z 0.000 0.000 0.874
Polar
3z2-r21.747
x2-y21.474
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.069 0.000 0.000
y 0.000 4.424 0.000
z 0.000 0.000 4.091


<r2> (average value of r2) Å2
<r2> 51.303
(<r2>)1/2 7.163