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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-37.713494
Energy at 298.15K-37.714697
Nuclear repulsion energy28.760765
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/CEP-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 1165 1046 4.64      
2 A1 433 389 46.78      
3 B2 1343 1206 118.43      

Unscaled Zero Point Vibrational Energy (zpe) 1470.4 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 1320.4 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/CEP-31G*
ABC
3.19522 0.29121 0.26689

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.409
O2 0.000 1.345 -0.170
O3 0.000 -1.345 -0.170

Atom - Atom Distances (Å)
  P1 O2 O3
P11.46451.4645
O21.46452.6904
O31.46452.6904

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 133.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.751      
2 O -0.376      
3 O -0.376      


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 2.027 2.027
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.355 0.000 0.000
y 0.000 -29.134 0.000
z 0.000 0.000 -20.138
Traceless
 xyz
x 5.280 0.000 0.000
y 0.000 -9.387 0.000
z 0.000 0.000 4.107
Polar
3z2-r28.213
x2-y29.778
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