National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for F3PO (Phosphoryl fluoride)

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-709.947740
Energy at 298.15K-709.942218
Nuclear repulsion energy281.077747
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 1458 1432 164.01
2 A1 881 865 23.49
3 A1 450 442 29.57
4 E 1071 1052 165.32
4 E 1071 1052 165.31
5 E 433 425 34.77
5 E 433 425 34.76
6 E 315 309 0.19
6 E 315 309 0.19

Unscaled Zero Point Vibrational Energy (zpe) 3213.2 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 3155.3 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
0.15709 0.14867 0.14867

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 0.150
O2 0.000 0.000 1.606
F3 0.000 1.372 -0.559
F4 1.188 -0.686 -0.559
F5 -1.188 -0.686 -0.559

Atom - Atom Distances (Å)

  P1 O2 F3 F4 F5
P11.45651.54431.54431.5443
O21.45652.56322.56322.5632
F31.54432.56322.37672.3767
F41.54432.56322.37672.3767
F51.54432.56322.37672.3767

picture of Phosphoryl fluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 F3 117.307 O2 P1 F4 117.307
O2 P1 F5 117.307 F3 P1 F4 100.621
F3 P1 F5 100.621 F4 P1 F5 100.621
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 0.995      
2 O -0.376      
3 F -0.206      
4 F -0.206      
5 F -0.206      

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 -1.607 1.607
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -30.796 0.000 0.000
y 0.000 -30.796 0.000
z 0.000 0.000 -34.940
Traceless
 xyz
x 2.072 0.000 0.000
y 0.000 2.072 0.000
z 0.000 0.000 -4.143
Polar
3z2-r2-8.287
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 2.211 0.000 0.000
y 0.000 2.211 0.000
z 0.000 0.000 2.811

<r2> (averge value of r2) Å2

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