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

using model chemistry: M06-2X/3-21G*

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 M06-2X/3-21G*
 hartrees
Energy at 0K-414.407084
Energy at 298.15K-414.407196
HF Energy-414.407084
Nuclear repulsion energy42.531958
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 M06-2X/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 1303 1234 15.79      

Unscaled Zero Point Vibrational Energy (zpe) 651.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 617.2 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 M06-2X/3-21G*
B
0.71696

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.974
P2 0.000 0.000 0.519

Atom - Atom Distances (Å)
  O1 P2
O11.4930
P21.4930

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* 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 1.991 1.991
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.764 0.000 0.000
y 0.000 -18.356 0.000
z 0.000 0.000 -18.891
Traceless
 xyz
x 2.859 0.000 0.000
y 0.000 -1.029 0.000
z 0.000 0.000 -1.830
Polar
3z2-r2-3.661
x2-y22.592
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.845 0.000 0.000
y 0.000 1.849 0.000
z 0.000 0.000 3.164


<r2> (average value of r2) Å2
<r2> 22.667
(<r2>)1/2 4.761