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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-38.459608
Energy at 298.15K-38.460727
Nuclear repulsion energy27.956427
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/CEP-121G*
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 1018 987 4.06      
2 A1 372 361 25.92      
3 B2 1213 1176 72.78      

Unscaled Zero Point Vibrational Energy (zpe) 1301.8 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 1262.0 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/CEP-121G*
ABC
2.86027 0.27720 0.25271

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.432
O2 0.000 1.379 -0.180
O3 0.000 -1.379 -0.180

Atom - Atom Distances (Å)
  P1 O2 O3
P11.50851.5085
O21.50852.7575
O31.50852.7575

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 132.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.590      
2 O -0.295      
3 O -0.295      


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 1.510 1.510
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.912 0.000 0.000
y 0.000 -27.584 0.000
z 0.000 0.000 -20.404
Traceless
 xyz
x 4.082 0.000 0.000
y 0.000 -7.427 0.000
z 0.000 0.000 3.344
Polar
3z2-r26.689
x2-y27.672
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