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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-491.681220
Energy at 298.15K-491.682345
HF Energy-491.681220
Nuclear repulsion energy 
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 B97D3/6-31G*
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 1009 989 1.61      
2 A1 380 373 22.51      
3 B2 1249 1225 67.34      

Unscaled Zero Point Vibrational Energy (zpe) 1319.1 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1293.2 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 B97D3/6-31G*
ABC
2.98592 0.27716 0.25362

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.309
O2 0.000 1.379 -0.290
O3 0.000 -1.379 -0.290

Atom - Atom Distances (Å)
  P1 O2 O3
P11.50341.5034
O21.50342.7578
O31.50342.7578

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 134.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.764      
2 O -0.382      
3 O -0.382      


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 1.311 1.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.603 0.000 0.000
y 0.000 -27.658 0.000
z 0.000 0.000 -21.394
Traceless
 xyz
x 3.922 0.000 0.000
y 0.000 -6.659 0.000
z 0.000 0.000 2.737
Polar
3z2-r25.473
x2-y27.054
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.440 0.000 0.000
y 0.000 4.906 0.000
z 0.000 0.000 2.937


<r2> (average value of r2) Å2
<r2> 47.700
(<r2>)1/2 6.907