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II.A.1. (XV.A.)

Listing of experimental data for PPO (PPO)

INChI SMILES IUPAC name
InChI=1S/OP2/c1-3-2 [P-][P+]=O
State Conformation
1Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for PPO (PPO).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for PPO (PPO).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of PPO

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for PPO (PPO).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
P=P 1
O=P 1

Connectivity
Atom 1 Atom 2
P1 P2
P2 O3

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for PPO (PPO).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for PPO (PPO).

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