## II.A.1. (XV.A.) |

INChI | SMILES | IUPAC name |
---|---|---|

InChI=1S/OP2/c1-3-2 | [P-][P+]=O |

State | Conformation |
---|---|

^{1}Σ |
C*V |

Enthalpy of formation (Hfg),
Entropy,
Integrated heat capacity (0 K to 298.15 K) (HH),
Heat Capacity (Cp)

Information can also be found for this species in the
NIST Chemistry Webbook

Property | Value | Uncertainty | units | Reference | Comment |
---|

Vibrational levels (cm^{-1})

Calculated vibrational frequencies for PPO (PPO).

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})

See section I.F.4 to change rotational constant units

Calculated rotational constants for PPO (PPO).

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 | ||||
---|---|---|---|---|

amu^{3}Å^{6} |
0 | gm^{3} cm^{6} |

Geometric Data

Calculated geometries for PPO (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

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

Calculated electric dipole moments for PPO (PPO).

Electric quadrupole moment

Calculated electric quadrupole moments for PPO (PPO).

Electric dipole moment

Calculated electric dipole moments for PPO (PPO).

Electric quadrupole moment

Calculated electric quadrupole moments for PPO (PPO).

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