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

using model chemistry: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-756.240292
Energy at 298.15K-756.241331
HF Energy-756.240292
Nuclear repulsion energy127.389614
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/6-31+G**
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 1423 1287 308.31      
2 Σ 748 676 0.79      
3 Π 175 158 6.96      
3 Π 175 158 6.96      

Unscaled Zero Point Vibrational Energy (zpe) 1260.3 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 1139.6 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 HF/6-31+G**
B
0.13509

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.426
P2 0.000 0.000 -0.427
O3 0.000 0.000 -1.873

Atom - Atom Distances (Å)
  P1 P2 O3
P11.85343.2998
P21.85341.4464
O33.29981.4464

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 HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.015      
2 P 0.834      
3 O -0.849      


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 2.008 2.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.788 0.000 0.000
y 0.000 -30.788 0.000
z 0.000 0.000 -37.145
Traceless
 xyz
x 3.178 0.000 0.000
y 0.000 3.178 0.000
z 0.000 0.000 -6.356
Polar
3z2-r2-12.713
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 4.302 0.000 0.000
y 0.000 4.302 0.000
z 0.000 0.000 11.239


<r2> (average value of r2) Å2
<r2> 81.883
(<r2>)1/2 9.049