National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for PF3 (Phosphorus trifluoride)

using model chemistry: LSDA/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-635.444287
Energy at 298.15K-635.439326
Nuclear repulsion energy190.175864
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 LSDA/3-21G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 939 922 89.97
2 A1 453 445 26.05
3 E 955 938 112.10
3 E 955 938 112.07
4 E 321 315 3.86
4 E 321 315 3.85

Unscaled Zero Point Vibrational Energy (zpe) 1972.5 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 1937.0 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 LSDA/3-21G*
ABC
0.25667 0.25667 0.15795

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.504
F2 0.000 1.368 -0.280
F3 1.185 -0.684 -0.280
F4 -1.185 -0.684 -0.280

Atom - Atom Distances (Å)

  P1 F2 F3 F4
P11.57681.57681.5768
F21.57682.37012.3701
F31.57682.37012.3701
F41.57682.37012.3701

picture of Phosphorus trifluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 97.456 F2 P1 F4 97.456
F3 P1 F4 97.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 P 0.749      
2 F -0.250      
3 F -0.250      
4 F -0.250      

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 0.743 0.743
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -26.929 0.000 0.000
y 0.000 -26.929 0.000
z 0.000 0.000 -26.133
Traceless
 xyz
x -0.398 0.000 0.000
y 0.000 -0.398 0.000
z 0.000 0.000 0.795
Polar
3z2-r21.591
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 2.747 0.000 0.000
y 0.000 2.749 -0.001
z 0.000 -0.001 1.990

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000