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 HPO (Hydrogen phosphorus oxide)

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-415.721576
Energy at 298.15K-415.722975
Nuclear repulsion energy46.454745
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/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' 1910 1871 331.05      
2 A' 995 975 23.36      
3 A' 897 878 21.87      

Unscaled Zero Point Vibrational Energy (zpe) 1900.8 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 1862.2 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/6-31G
ABC
8.03770 0.59983 0.55818

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.062 -0.521 0.000
O2 0.062 1.086 0.000
H3 -1.419 -0.868 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.60731.5206
O21.60732.4514
H31.52062.4514

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 103.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.569      
2 O -0.498      
3 H -0.072      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.541 -2.372 0.000 2.433
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.596 0.549 0.000
y 0.549 -21.367 0.000
z 0.000 0.000 -17.104
Traceless
 xyz
x -0.360 0.549 0.000
y 0.549 -3.017 0.000
z 0.000 0.000 3.377
Polar
3z2-r26.754
x2-y21.771
xy0.549
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.465 0.653 0.000
y 0.653 4.091 0.000
z 0.000 0.000 2.073


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000