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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-491.770891
Energy at 298.15K-491.772040
Nuclear repulsion energy97.569920
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 1056 1014 2.29      
2 A1 391 376 26.66      
3 B2 1287 1237 66.32      

Unscaled Zero Point Vibrational Energy (zpe) 1366.9 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1313.3 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 B3LYP/6-31G**
ABC
3.00970 0.28222 0.25802

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 0.308
O2 0.000 1.366 -0.289
O3 0.000 -1.366 -0.289

Atom - Atom Distances (Å)
  P1 O2 O3
P11.49101.4910
O21.49102.7329
O31.49102.7329

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 132.828
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 0.816      
2 O -0.408      
3 O -0.408      


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 1.416 1.416
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.566 0.000 0.000
y 0.000 -28.135 0.000
z 0.000 0.000 -21.440
Traceless
 xyz
x 4.222 0.000 0.000
y 0.000 -7.132 0.000
z 0.000 0.000 2.910
Polar
3z2-r25.820
x2-y27.569
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> 47.234
(<r2>)1/2 6.873