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

# Listing of experimental data for CuCH_{3} (monomethyl copper)

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

InChI=1S/CH3.Cu/h1H3; | HRNSPWKFRJGQEC-UHFFFAOYSA-N | [Cu]C | |

InChI=1/CH3.Cu/h1H3;/rCH3Cu/c1-2/h1H3 | HRNSPWKFRJGQEC-CRCSLUCGNA-N | [Cu]C |

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

^{1}A_{1} |
C3V |

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

Calculated vibrational frequencies for CuCH

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

Calculated vibrational frequencies for CuCH

_{3}(monomethyl copper).
Rotational Constants (cm

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

Calculated rotational constants for CuCH

^{-1})See section I.F.4 to change rotational constant units

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

Calculated rotational constants for CuCH

_{3}(monomethyl copper).Product of moments of inertia | ||||
---|---|---|---|---|

amu^{3}Å^{6} |
0 | gm^{3} cm^{6} |

Geometric Data

Calculated geometries for CuCH

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

Point Group C_{3v}

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 CuCH

_{3}(monomethyl copper).Bond descriptions

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

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

C-Cu | 1 |

H-C | 3 |

Connectivity

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

Cu1 | C2 |

C2 | H3 |

C2 | H4 |

C2 | H5 |

Electronic energy levels (cm

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

Dipole, Quadrupole and Polarizability

Electric dipole moment

Calculated electric dipole moments for CuCH

Electric quadrupole moment

Calculated electric quadrupole moments for CuCH

Electric dipole moment

Calculated electric dipole moments for CuCH

_{3}(monomethyl copper).Electric quadrupole moment

Calculated electric quadrupole moments for CuCH

_{3}(monomethyl copper).Browse | |
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