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

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-487.972531
Energy at 298.15K-487.973726
Nuclear repulsion energy99.989427
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/3-21G*
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 1188 1073 0.09      
2 A1 420 379 39.68      
3 B2 1314 1186 30.53      

Unscaled Zero Point Vibrational Energy (zpe) 1461.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1318.8 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/3-21G*
ABC
3.04464 0.29823 0.27163

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.306
O2 0.000 1.329 -0.287
O3 0.000 -1.329 -0.287

Atom - Atom Distances (Å)
  P1 O2 O3
P11.45561.4556
O21.45562.6585
O31.45562.6585

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 131.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.009      
2 O -0.505      
3 O -0.505      


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 2.102 2.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.668 0.000 0.000
y 0.000 -30.074 0.000
z 0.000 0.000 -20.933
Traceless
 xyz
x 5.836 0.000 0.000
y 0.000 -9.774 0.000
z 0.000 0.000 3.938
Polar
3z2-r27.876
x2-y210.406
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