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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for H1-C2 with 2.0000 electrons
3. A lone pair orbital for C2 with 1.9993 electrons
4. A lone pair orbital for C2 with 1.9990 electrons
-With core pairs on: C 2 -
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8 ----- 11.04
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Total electronic energy = -38.4775360326 Hartrees
Note: This singlet state is higher in energy than the triplet state
CH- triplet ion.
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
H1 charge= 0.171
C2 charge=-1.171
with a dipole moment of 1.64214 Debye
Bond Lengths:
between H1 and C2: distance=1.159 ang___
Bond Orders (Mulliken):
between H1 and C2: order=0.882___
Best Lewis Structure
The Lewis structure that is closest to your structure is determined.
The hybridization of the atoms in this idealized Lewis structure
is given in the table below.
Hybridization in the Best Lewis Structure
__has 52.28% H 1 character in a s orbital
__has 47.72% C 2 character in a s0.68 p3 hybrid
__made from a p-pi orbital ( 99.97% p)
__made from a sp0.22 hybrid
Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
7 ----- 10.42
6 ----- 9.697
5 ----- 2.962
4 -^-v- 3.786
3 -^-v- 0.996
2 -^-v- -6.600
1 -^-v- -259.6
Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.