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

using model chemistry: ROHF/6-31G

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 ROHF/6-31G
 hartrees
Energy at 0K-415.453673
Energy at 298.15K-415.453777
HF Energy-415.453673
Nuclear repulsion energy41.030643
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 ROHF/6-31G
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 1197 1072 44.41      

Unscaled Zero Point Vibrational Energy (zpe) 598.6 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 535.9 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 ROHF/6-31G
B
0.66724

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.009
P2 0.000 0.000 0.538

Atom - Atom Distances (Å)
  O1 P2
O11.5477
P21.5477

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.706      
2 P 0.706      


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 3.264 3.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.492 0.000 0.000
y 0.000 -16.056 0.000
z 0.000 0.000 -21.310
Traceless
 xyz
x 0.191 0.000 0.000
y 0.000 3.846 0.000
z 0.000 0.000 -4.036
Polar
3z2-r2-8.072
x2-y2-2.437
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> 24.126
(<r2>)1/2 4.912