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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 2Π
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-415.195291
Energy at 298.15K-415.195397
HF Energy-415.195291
Nuclear repulsion energy42.282674
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1208 1190 41.61      

Unscaled Zero Point Vibrational Energy (zpe) 604.1 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 595.0 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/6-31+G**
B
0.70858

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.979
P2 0.000 0.000 0.522

Atom - Atom Distances (Å)
  O1 P2
O11.5018
P21.5018

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.369      
2 P 0.369      


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 2.090 2.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.202 0.000 0.000
y 0.000 -19.214 0.000
z 0.000 0.000 -19.575
Traceless
 xyz
x 3.192 0.000 0.000
y 0.000 -1.325 0.000
z 0.000 0.000 -1.867
Polar
3z2-r2-3.734
x2-y23.012
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> 23.217
(<r2>)1/2 4.818