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

using model chemistry: LSDA/cc-pV(T+d)Z

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 LSDA/cc-pV(T+d)Z
 hartrees
Energy at 0K-415.263712
Energy at 298.15K-415.263821
HF Energy-415.263712
Nuclear repulsion energy42.889950
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/cc-pV(T+d)Z
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 1244 1232 33.32      

Unscaled Zero Point Vibrational Energy (zpe) 622.1 cm-1
Scaled (by 0.9899) Zero Point Vibrational Energy (zpe) 615.9 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 LSDA/cc-pV(T+d)Z
B
0.72908

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.966
P2 0.000 0.000 0.515

Atom - Atom Distances (Å)
  O1 P2
O11.4806
P21.4806

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/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.300      
2 P 0.300      


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 1.882 1.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.772 0.000 0.000
y 0.000 -16.049 0.000
z 0.000 0.000 -18.948
Traceless
 xyz
x -1.273 0.000 0.000
y 0.000 2.811 0.000
z 0.000 0.000 -1.538
Polar
3z2-r2-3.076
x2-y2-2.723
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> 22.631
(<r2>)1/2 4.757