CCCBDB Units and Tutorials
A. Choose Units
 Choose energy units
 Choose polarizability units
 Choose rotational constant units
 Choose bond length units
 Choose dipole and quadrupole units
 Choose moment of inertia units
B. Unit Explanations
 What's a hartree?
 What's a cm^{1}?
 What's a Debye?
C. Explanations
 Why scale vibrational frequencies?
 Internal rotation of a methyl group
 Calculating an Enthalpy of formation
 Vertical versus adiabatic ionzation energies.
 A glossary of computational terms.
 A brief description of the thermochemical quantities and methods.
 Two lectures on Extracting Thermochemical Information from ab Initio Data
 part 1
 part 2
 Calculating one angle when another is known in a symmetric molecule
 Contributions to entropy from different configurations
 The number of constants needed to specify the dipole or quadrupole in various point groups.
 Tutorial on Electric Quadrupole Moments (primitive, traceless, effective)
 Vibrational ZeroPoint Energy
 Want other tutorials?
D. Forms for calculations and conversions
 Form for calculating an enthalpy of formation using a reaction
 Form for calculating the integrated heat capacity
 Form for converting between moments of inertia and rotational constants

Perl script and information for computing idealgas thermodynamic functions from a Gaussian frequency calculation
(From the NIST Computational Chemistry Group website)
E. Reaction Suggestions
 Isodesmic reaction product suggestions
You enter reactants and this page suggests products to form an isodesmic reaction.
 Suggestions for species with well defined experimental enthalpies of formation
 Binary decomposition search. Given "A" what are possible products "B" and "C" and their relative enthalpies.