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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-490.448581
Energy at 298.15K-490.449791
Nuclear repulsion energy99.073815
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/aug-cc-pVDZ
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 1139 1037 5.63      
2 A1 434 395 46.19      
3 B2 1339 1220 124.87      

Unscaled Zero Point Vibrational Energy (zpe) 1456.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 1325.9 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/aug-cc-pVDZ
ABC
3.27278 0.28855 0.26517

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.295
O2 0.000 1.351 -0.277
O3 0.000 -1.351 -0.277

Atom - Atom Distances (Å)
  P1 O2 O3
P11.46751.4675
O21.46752.7028
O31.46752.7028

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 134.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.475      
2 O -0.737      
3 O -0.737      


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 1.955 1.955
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.564 0.000 0.000
y 0.000 -30.295 0.000
z 0.000 0.000 -21.943
Traceless
 xyz
x 5.555 0.000 0.000
y 0.000 -9.041 0.000
z 0.000 0.000 3.486
Polar
3z2-r26.972
x2-y29.730
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