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

using model chemistry: ROHF/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-539.666088
Energy at 298.15K 
HF Energy-539.666088
Nuclear repulsion energy106.746475
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/daug-cc-pVDZ
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 903 903 161.38      
2 A1 370 370 10.44      
3 B2 877 877 210.61      

Unscaled Zero Point Vibrational Energy (zpe) 1074.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1074.8 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/daug-cc-pVDZ
ABC
0.86875 0.30706 0.22687

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.582
F2 0.000 1.202 -0.485
F3 0.000 -1.202 -0.485

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60691.6069
F21.60692.4041
F31.60692.4041

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 96.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.245      
2 F -0.623      
3 F -0.623      


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 1.511 1.511
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.181 0.000 0.000
y 0.000 -24.323 0.002
z 0.000 0.002 -22.716
Traceless
 xyz
x 1.338 0.000 0.000
y 0.000 -1.874 0.002
z 0.000 0.002 0.536
Polar
3z2-r21.071
x2-y22.141
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> 49.723
(<r2>)1/2 7.051