return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-415.481183
Energy at 298.15K-415.481177
HF Energy-415.481183
Nuclear repulsion energy37.248117
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/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 713 643 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 356.3 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 321.7 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/6-31G
B
0.54989

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.112
P2 0.000 0.000 0.593

Atom - Atom Distances (Å)
  O1 P2
O11.7048
P21.7048

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.521      
2 P 0.521      


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 2.091 2.091
CHELPG 0.000 0.000 2.188 2.188
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.098 0.000 0.000
y 0.000 -18.448 0.000
z 0.000 0.000 -21.053
Traceless
 xyz
x 2.652 0.000 0.000
y 0.000 0.628 0.000
z 0.000 0.000 -3.280
Polar
3z2-r2-6.561
x2-y21.350
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.287 0.000 0.000
y 0.000 2.100 0.000
z 0.000 0.000 3.751


<r2> (average value of r2) Å2
<r2> 26.947
(<r2>)1/2 5.191