Constants and Conversion Units


constant value
h (Planck's constant) 6.6260755*10-34 J s
kB (Boltzman's constant) 1.380658*10-23 J K-1
NA (Avogadro's number) 6.0221367*1023 mol-1
c (speed of light) 2.99792458*1010 cm s-1
ao (Bohr radius) 5.29177249*10-11 m
e (charge of electron) 1.60217733*10-19 Coul
 
unit conversion factor
1 Debye 3.336*10-30 Coul m
1 eV 1.60217733*10-19 J
1 Hartree 4.3597482*10-18 J
1 Hartree 627.509 kcal mol-1
1 Hartree 27.2116 eV
1 kcal mol-1 4.184 J 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)
 
1 unit =
hartree
kJ mol-1
kcal mol-1
eV
cm-1
hartree
1
2625.50
627.51
27.212
2.1947x105
kJ mol-1
3.8088x10-4 
1
0.23901
1.0364x10-2
83.593
kcal mol-1
1.5936x10-3
4.1840
1
4.3363x10-2 
349.75
eV
3.6749x10-2
96.485
23.061
1
8065.5
cm-1
4.5563x10-6
1.1963x10-2
2.8591x10-3
1.2398x10-4
1