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All results from a given calculation for PPO (Phosphorus oxide phosphide)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-755.589709
Energy at 298.15K-755.590707
HF Energy-755.589709
Nuclear repulsion energy123.777443
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 LSDA/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 Σ 1277 1254 93.04      
2 Σ 659 647 0.91      
3 Π 180 176 2.28      
3 Π 180 176 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 1147.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 1126.4 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 LSDA/6-31G*
B
0.12762

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.466
P2 0.000 0.000 -0.437
O3 0.000 0.000 -1.930

Atom - Atom Distances (Å)
  P1 P2 O3
P11.90303.3966
P21.90301.4936
O33.39661.4936

picture of Phosphorus oxide phosphide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 P2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P -0.073      
2 P 0.444      
3 O -0.372      


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 1.186 1.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.332 0.000 0.000
y 0.000 -30.332 0.000
z 0.000 0.000 -33.483
Traceless
 xyz
x 1.576 0.000 0.000
y 0.000 1.576 0.000
z 0.000 0.000 -3.151
Polar
3z2-r2-6.303
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.684 0.000 0.000
y 0.000 3.684 0.000
z 0.000 0.000 11.179


<r2> (average value of r2) Å2
<r2> 84.521
(<r2>)1/2 9.194