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

using model chemistry: SVWN/3-21G

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 SVWN/3-21G
 hartrees
Energy at 0K-751.695631
Energy at 298.15K-751.696357
HF Energy-751.695631
Nuclear repulsion energy118.310165
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 SVWN/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 Σ 1153 1132 39.38      
2 Σ 577 566 0.94      
3 Π 111 109 0.93      
3 Π 111 109 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 976.2 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 958.6 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 SVWN/3-21G
B
0.11674

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.531
P2 0.000 0.000 -0.451
O3 0.000 0.000 -2.024

Atom - Atom Distances (Å)
  P1 P2 O3
P11.98233.5548
P21.98231.5724
O33.55481.5724

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 SVWN/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P -0.009      
2 P 0.421      
3 O -0.412      


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 0.696 0.696
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.313 0.000 0.000
y 0.000 -31.313 0.000
z 0.000 0.000 -35.311
Traceless
 xyz
x 1.999 0.000 0.000
y 0.000 1.999 0.000
z 0.000 0.000 -3.997
Polar
3z2-r2-7.995
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 2.923 0.000 0.000
y 0.000 2.923 0.000
z 0.000 0.000 11.633


<r2> (average value of r2) Å2
<r2> 91.371
(<r2>)1/2 9.559