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All results from a given calculation for PO (Phosphorus monoxide)

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-415.885036
Energy at 298.15K-415.885139
HF Energy-415.577267
Nuclear repulsion energy42.239256
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 ROMP2/6-311G*
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 1180 1180        

Unscaled Zero Point Vibrational Energy (zpe) 589.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 589.9 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 ROMP2/6-311G*
B
0.70699

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.981
P2 0.000 0.000 0.523

Atom - Atom Distances (Å)
  O1 P2
O11.5035
P21.5035

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.602      
2 P 0.602      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 23.235
(<r2>)1/2 4.820