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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-541.101712
Energy at 298.15K 
HF Energy-541.101712
Nuclear repulsion energy106.896531
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 B1B95/6-311G**
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 852 818 118.72 6.39 0.35 0.52
2 A1 349 335 11.83 1.28 0.67 0.80
3 B2 838 805 170.60 5.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1019.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 978.6 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 B1B95/6-311G**
ABC
0.91129 0.30022 0.22583

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.568
F2 0.000 1.216 -0.473
F3 0.000 -1.216 -0.473

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60061.6006
F21.60062.4313
F31.60062.4313

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 98.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.731      
2 F -0.365      
3 F -0.365      


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 1.502 1.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.959 0.000 0.000
y 0.000 -24.145 0.000
z 0.000 0.000 -21.987
Traceless
 xyz
x 1.107 0.000 0.000
y 0.000 -2.172 0.000
z 0.000 0.000 1.065
Polar
3z2-r22.129
x2-y22.186
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.281 0.000 0.000
y 0.000 3.101 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 49.646
(<r2>)1/2 7.046