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All results from a given calculation for PO2 (Phosphorus dioxide)

using model chemistry: B3LYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3LYP/6-31G
 hartrees
Energy at 0K-491.636641
Energy at 298.15K-491.637622
Nuclear repulsion energy90.797518
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 B3LYP/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 862 829 1.17      
2 A1 329 316 22.45      
3 B2 879 846 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 1034.8 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 995.5 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 B3LYP/6-31G
ABC
1.94106 0.25870 0.22828

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.383
O2 0.000 1.427 -0.359
O3 0.000 -1.427 -0.359

Atom - Atom Distances (Å)
  P1 O2 O3
P11.60901.6090
O21.60902.8545
O31.60902.8545

picture of Phosphorus dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 O3 125.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.967      
2 O -0.484      
3 O -0.484      


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 1.746 1.746
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.241 0.000 0.000
y 0.000 -30.678 0.000
z 0.000 0.000 -22.356
Traceless
 xyz
x 5.276 0.000 0.000
y 0.000 -8.879 0.000
z 0.000 0.000 3.604
Polar
3z2-r27.208
x2-y29.437
xy0.000
xz0.000
yz0.000


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> 0.000
(<r2>)1/2 0.000