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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-155.894798
Energy at 298.15K-155.895827
Nuclear repulsion energy39.329804
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 HF/LANL2DZ
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 908 817 0.17      
2 A1 345 311 22.83      
3 B2 962 866 324.97      

Unscaled Zero Point Vibrational Energy (zpe) 1107.8 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 996.9 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 HF/LANL2DZ
ABC
1.75700 0.28289 0.24366

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.595
O2 0.000 1.365 -0.186
O3 0.000 -1.365 -0.186

Atom - Atom Distances (Å)
  P1 O2 O3
P11.57241.5724
O21.57242.7297
O31.57242.7297

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 120.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.373      
2 O -0.687      
3 O -0.687      


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 2.667 2.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.154 0.000 0.000
y 0.000 -32.785 0.000
z 0.000 0.000 -20.801
Traceless
 xyz
x 6.639 0.000 0.000
y 0.000 -12.308 0.000
z 0.000 0.000 5.669
Polar
3z2-r211.338
x2-y212.631
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