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All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: B1B95/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at B1B95/CEP-31G*
 hartrees
Energy at 0K-30.632387
Energy at 298.15K-30.632704
Nuclear repulsion energy11.315620
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 814 780 117.62      

Unscaled Zero Point Vibrational Energy (zpe) 407.2 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 389.8 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 B1B95/CEP-31G*
B
0.53436

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.614
F2 0.000 0.000 -1.023

Atom - Atom Distances (Å)
  P1 F2
P11.6368
F21.6368

picture of phosphorus monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.234      
2 F -0.234      


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 1.169 1.169
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.862 0.000 0.000
y 0.000 -16.862 0.000
z 0.000 0.000 -16.861
Traceless
 xyz
x -0.000 0.000 0.000
y 0.000 -0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.001
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.027 0.000 0.000
y 0.000 2.027 0.000
z 0.000 0.000 3.028


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000