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

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-413.417064
Energy at 298.15K-413.417097
HF Energy-413.417064
Nuclear repulsion energy38.314490
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 HF/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 815 738 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 407.5 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 369.0 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 HF/3-21G
B
0.58182

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.081
P2 0.000 0.000 0.576

Atom - Atom Distances (Å)
  O1 P2
O11.6574
P21.6574

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.492      
2 P 0.492      


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 1.622 1.622
CHELPG 0.000 0.000 1.740 1.740
AIM        
ESP 0.000 0.000 2.835 2.835


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.945 0.000 0.000
y 0.000 -18.231 0.000
z 0.000 0.000 -20.699
Traceless
 xyz
x 2.520 0.000 0.000
y 0.000 0.591 0.000
z 0.000 0.000 -3.111
Polar
3z2-r2-6.222
x2-y21.285
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.074 0.000 0.000
y 0.000 1.860 0.000
z 0.000 0.000 3.167


<r2> (average value of r2) Å2
<r2> 25.964
(<r2>)1/2 5.096