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

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-417.135618
Energy at 298.15K-417.137072
Nuclear repulsion energy49.729507
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 B1B95/6-31G**
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' 2155 2058 322.00      
2 A' 1226 1170 48.78      
3 A' 1009 963 38.26      

Unscaled Zero Point Vibrational Energy (zpe) 2194.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2095.5 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 B1B95/6-31G**
ABC
8.84646 0.69123 0.64113

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.059 -0.482 0.000
O2 0.059 1.012 0.000
H3 -1.356 -0.865 0.000

Atom - Atom Distances (Å)
  P1 O2 H3
P11.49371.4657
O21.49372.3503
H31.46572.3503

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 105.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.554      
2 O -0.446      
3 H -0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.319 -2.155 0.000 2.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.042 0.492 0.000
y 0.492 -20.086 0.000
z 0.000 0.000 -16.521
Traceless
 xyz
x -0.738 0.492 0.000
y 0.492 -2.305 0.000
z 0.000 0.000 3.043
Polar
3z2-r26.087
x2-y21.045
xy0.492
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.306 0.539 0.000
y 0.539 3.633 0.000
z 0.000 0.000 2.239


<r2> (average value of r2) Å2
<r2> 25.925
(<r2>)1/2 5.092