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I.

New molecules in release14: CH3SeH, CHFCl2, CHF2Cl, Si(CH3)4, biphenyl, C3H5Cl, 2-Propyn-1-ol, 1-pentene, Pentanal, CHOCH2OH, dioxirane, Norbornane, CH2NN, C2HF3, HOCN, HCNO, 1,4-difluorobenzene, propanedial, ethenol, 2-methylhexane, CH2FCl, CH3NC, HCCCN, OCSe, C2H2F2z, C2H2F2e, 2,5-dihydrofuran, CH3OO, vinylidene, 2,5-Cyclohexadienone, Methylketene, SeO2, KCl, KH, KBr, Se, H2Se, KF, BrF5, CaF2, allenol, propenalol, HI, SCl2, pyridinone tautomers, dihydrothiophene tautomers, Li2O, Se2, LiNa, S3, SeO, SF2, HSe, cis-2-butenal, C3H5Cl_z, C3H5Cl_e, 2,4-Cyclohexadienone, HCS, ketenyl radical, ONNO

Introduction

The CCCBDB contains links to:
Experimental and computational thermochemical data for a selected set of 788 gas-phase atoms and molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.
A.Description and use
1.Detailed summary of the CCCBDB
Briefly, it consists of molecules with the following constraints:
  • Well established heat of formation. This allows accurate thermochemical comparisons.
  • Mostly atoms with atomic number less than 18 (Argon). Since release 11 we've added a few atoms from the K through Kr row (Ca, Ti, Cu, Zn, Se, and Br).
  • Mostly less than six heavy atoms and twenty or fewer total atoms. The small size facilitates the use of common molecular orbital programs. We are adding some substituted benzenes (for example C6H5CH3 toluene, C6H5CHCH2 styrene, C6H5NH2 aniline)
There are currently 788 species in the CCCBDB, so not every molecule that meets the above criteria is included.
2.Using the CCCBDB
3.Index of properties in the CCCBDB
4. List showing how many calculations are currently in the CCCBDB
B.Species in the CCCBDB
1.All the species in the CCCBDB
2.Species and properties you would like in the CCCBDB
3.Links to all experimental and all calculated data for one species
To check whether or not a particular molecule is in the CCCBDB look at the "All experimental data for a given species" page in section II.A (experimental data section)
C.Viewing Options
1.Choose units
 a.Energy: kJ/mol or kcal/mol
 b.Bond length: Å, pm, or a0(bohr)
 c.Rotational Constant: cm-1 or GHz
 d.Dipole and quadrupole: Debye or e a0
 e.Polarizability: a03 (bohr cubed) or Å3 (angstrom cubed)
 f.Moment of inertia: amu Å2 or gm cm2
2.Omit some methods and basis sets
 a.Omit some methods
 b.Omit some basis sets
D.Information about quantum chemistry and thermochemistry
1.A glossary of computational terms.
2.A brief description of the thermochemical quantities and methods.
E.Credits and how to cite the CCCBDB
Please send comments to cccbdb@nist.gov