Constants and Conversion Units
| constant | value |
|---|---|
| h (Planck constant) | 6.62607015*10-34 J s |
| R (Gas constant) | 8.314462618 J K-1 mol-1 = 1.9872159 cal K-1 mol-1 |
| kB (Boltzmann constant) | 1.380649*10-23 J K-1 |
| NA (Avogadro constant) | 6.02214076*1023 mol-1 |
| c (speed of light) | 2.99792458*1010 cm s-1 |
| unit | conversion factor |
|---|---|
| 1 Hartree | 4.359744722*10-18 J |
| 1 Hartree | 627.509 kcal mol-1 |
| 1 Hartree | 2625.498 kJ mol-1 |
| 1 Hartree | 27.211386 eV |
| 1 kcal mol-1 | 4.184 kJ mol-1 |
| 1 Electron volt | 23.06035 kcal mol-1 |
| 1 Bohr | 0.529177249 Angstroms |
| ZPVE (Hartree) | 2.27817*10-6 * vib. wavenumber (cm-1) |
| vibrational temperatur Tv (K) | 1.43877 * vib. wavenumber (cm-1) |
A more comprehensive collection of constants and conversion factors can be found on the
Physical Reference Data webpage of the American National Institute of Standards.