Our ability to perform first principles calculations of the
spectra of diatomic and small polyatomic molecules is reaching new levels
of accuracy.  For diatomic molecules, we are developing an automated
web-based system which will be able to generate high quality data on
demand. For polyatomic molecules, we have carried out calculations on
systems as large as methane (CH4). The polyatomic molecule with the most
experimental data available for comparison is water (H2O), and we will
show our latest results for this system.