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

using model chemistry: B3LYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-491.839812
Energy at 298.15K-491.840954
Nuclear repulsion energy98.019856
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/6-311G*
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 1057 1021 3.14      
2 A1 382 369 30.95      
3 B2 1291 1247 82.32      

Unscaled Zero Point Vibrational Energy (zpe) 1364.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1318.6 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/6-311G*
ABC
3.08253 0.28415 0.26017

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.304
O2 0.000 1.362 -0.285
O3 0.000 -1.362 -0.285

Atom - Atom Distances (Å)
  P1 O2 O3
P11.48391.4839
O21.48392.7236
O31.48392.7236

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 133.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.899      
2 O -0.450      
3 O -0.450      


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 1.568 1.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.701 0.000 0.000
y 0.000 -29.211 0.000
z 0.000 0.000 -21.618
Traceless
 xyz
x 4.713 0.000 0.000
y 0.000 -8.051 0.000
z 0.000 0.000 3.338
Polar
3z2-r26.676
x2-y28.510
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