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

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

InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2 | O=C1O[Ca]O1 |

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

^{1}A_{1} |
C2V |

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 CaCO_{3} (Calcium Carbonate).

Mode Number | Symmetry | Frequency (cm^{-1}) |
Frequency Reference | Intensity (km mol^{-1}) |
Int. unc. | Intensity Reference | Comment |
---|

Calculated vibrational frequencies for CaCO

Rotational Constants (cm^{-1})

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

Calculated rotational constants for CaCO_{3} (Calcium Carbonate).

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

A | B | C | reference | comment |
---|

Calculated rotational constants for CaCO

Product of moments of inertia | ||||
---|---|---|---|---|

amu^{3}Å^{6} |
0 | gm^{3} cm^{6} |

Geometric Data

Calculated geometries for CaCO_{3} (Calcium Carbonate).

Point Group C_{2v}

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 CaCO

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type | Count |
---|---|

C=O | 3 |

Ca-O | 2 |

Connectivity

Atom 1 | Atom 2 |
---|---|

C1 | O2 |

C1 | O4 |

C1 | O5 |

Electronic energy levels (cm^{-1})

Energy (cm^{-1}) |
Degeneracy | reference | description |
---|

Dipole, Quadrupole and Polarizability

Electric dipole moment

Calculated electric dipole moments for CaCO_{3} (Calcium Carbonate).

Electric quadrupole moment

Calculated electric quadrupole moments for CaCO_{3} (Calcium Carbonate).

Electric dipole moment

Calculated electric dipole moments for CaCO

Electric quadrupole moment

Calculated electric quadrupole moments for CaCO

Browse | |
---|---|

Previous | Next |