The table displays the symmetry species (C2v) to which the atomic orbitals (or

combination thereof: case of the hydrogen orbitals, which individually do not belong to
any symmetry species of the group) belong.
Only atomic orbitals of the same symmetry can combine, and the combination belongs to
the same symmetry. For instance, the combination 1s(H1)+1s(H2) is of symmetry A1 and
can combine only with atomic orbitals of this symmetry (1s(O), 2s(O), 2pz(O). The
combinations are molecular orbitals of A1 symmetry: 1a1, 2a1, 3a1 and 4a1, which differ in
the proportion of the mix (1a1 is basically the 1s(O) orbital), 2a1 is the mix of the 2s(O)
and the 1s(H1)+1s(H2) , and so on. Remember that, besides having the same symmetry,
effective mixing requires similarity of energies of the orbitals taking part.
Once the MO diagram is known, you must fill in the corresponding electrons (careful, if
you only took into account a specific subset of orbitals eg the p orbitals in a conjugated
planar molecule only the corresponding electrons need to ba accounted for in the
example suggested of the p orbitals, just the electrons).
Then, as happens with atoms, the ELECTRONIC CONFIGURATION of the molecule is
a list of the orbitals in increasing order of energies and as a superscript the occupation
number. In the case of molecular orbitals, the name is just the symmetry species of the
orbital in lowercase, and preceeded by the ordinal number of that orbital (that is, 1 for
the first orbital of that symmetry, 2 for the second, and so on. The electronic
configuration of water is written as an example under the MO diagram above.

Unit 3: Electronic Spectroscopy

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