H2C=C, Vinylidene

 H3 \ C1 = C2 / H4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

C1 charge=-0.199
C2 charge=-0.225
H3 charge= 0.212
H4 charge= 0.212
with a dipole moment of 2.67121 Debye

Bond Lengths:

between C1 and C2: distance=1.303 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.101 ang___

Bond Angles:

for H3-C1-C2: angle=121.0 deg___ for H4-C1-C2: angle=121.0 deg___

Bond Orders (Mulliken):

between C1 and C2: order=1.986___ between C1 and H3: order=0.905___
between C1 and H4: order=0.905___

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

1. A bonding orbital for C1-C2 with 1.9998 electrons
__has 58.59% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 41.41% C 2 character in a p-pi orbital ( 99.62% p 0.38% d)

2. A bonding orbital for C1-C2 with 1.9978 electrons
__has 57.64% C 1 character in a sp1.41 hybrid
__has 42.36% C 2 character in a sp1.86 hybrid

3. A bonding orbital for C1-H3 with 1.9630 electrons
__has 62.45% C 1 character in a sp2.38 hybrid
__has 37.55% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 1.9629 electrons
__has 62.45% C 1 character in a sp2.38 hybrid
__has 37.55% H 4 character in a s orbital

7. A lone pair orbital for C2 with 1.9838 electrons

-With core pairs on: C 1 C 2 -

Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of bonding donor orbital, 3, for C1-H3 with the second lone pair acceptor orbital, 8, for C2 is 62.3 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H4 with the second lone pair acceptor orbital, 8, for C2 is 62.4 kJ/mol.

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.

11 ----- 2.821

10 ----- 1.832

9 ----- -1.044

8 ----- -4.168

7 -^-v- -6.878

6 -^-v- -7.481

5 -^-v- -11.74

4 -^-v- -13.47

3 -^-v- -19.41

2 -^-v- -266.7

1 -^-v- -268.2

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.

Total electronic energy = -77.2806694419 Hartrees

see J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, "Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces", Intern. J. of Quantum Chemistry, 14, 545-560, 1978.