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

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-416.381414
Energy at 298.15K-416.381503
HF Energy-416.381414
Nuclear repulsion energy39.915830
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 B3PW91/6-31G
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 1067 1022 14.03      

Unscaled Zero Point Vibrational Energy (zpe) 533.3 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 510.8 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 B3PW91/6-31G
B
0.63147

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.038
P2 0.000 0.000 0.553

Atom - Atom Distances (Å)
  O1 P2
O11.5909
P21.5909

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.514      
2 P 0.514      


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 2.309 2.309
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.029 0.000 0.000
y 0.000 -18.656 0.000
z 0.000 0.000 -20.116
Traceless
 xyz
x 3.357 0.000 0.000
y 0.000 -0.584 0.000
z 0.000 0.000 -2.773
Polar
3z2-r2-5.546
x2-y22.628
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.861 0.000 0.000
y 0.000 1.892 0.000
z 0.000 0.000 4.031


<r2> (average value of r2) Å2
<r2> 24.614
(<r2>)1/2 4.961