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All results from a given calculation for HPO (Hydrogen phosphorus oxide)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-417.046929
Energy at 298.15K-417.048316
Nuclear repulsion energy45.908273
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 BLYP/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 A' 1878 1864 358.99      
2 A' 944 936 19.58      
3 A' 894 888 23.16      

Unscaled Zero Point Vibrational Energy (zpe) 1858.0 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1843.9 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 BLYP/6-31G
ABC
8.02856 0.58401 0.54441

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.062 -0.529 0.000
O2 0.062 1.101 0.000
H3 -1.419 -0.875 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.62931.5212
O21.62932.4692
H31.52122.4692

picture of Hydrogen phosphorus oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 H3 103.162
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.588      
2 O -0.492      
3 H -0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.427 -2.332 0.000 2.371
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.711 0.438 0.000
y 0.438 -21.326 0.000
z 0.000 0.000 -17.124
Traceless
 xyz
x -0.485 0.438 0.000
y 0.438 -2.909 0.000
z 0.000 0.000 3.394
Polar
3z2-r26.788
x2-y21.616
xy0.438
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> 28.860
(<r2>)1/2 5.372