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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-415.548332
Energy at 298.15K-415.548450
HF Energy-415.548332
Nuclear repulsion energy43.622494
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 1404 1200 68.38      

Unscaled Zero Point Vibrational Energy (zpe) 702.0 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 599.9 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
0.75420

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 -0.949
P2 0.000 0.000 0.506

Atom - Atom Distances (Å)
  O1 P2
O11.4557
P21.4557

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 -0.552      
2 P 0.552      


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 2.592 2.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.644 0.000 0.000
y 0.000 -18.462 0.000
z 0.000 0.000 -19.541
Traceless
 xyz
x 3.358 0.000 0.000
y 0.000 -0.870 0.000
z 0.000 0.000 -2.488
Polar
3z2-r2-4.976
x2-y22.818
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> 22.225
(<r2>)1/2 4.714