| Energy | ||
| Hartrees | Eh (a.u.) | |
| Electron volts | eV | |
| Joule | J | |
| Wavenumbers | cm-1 | |
| Nanometers | nm | |
| Kilojoules / Mole | kJ/mol | |
| Kilocalories / Mole | kcal/mol | |
| Megahertz | MHz | |
| Gigahertz | GHz | |
| Temperature | K | |
| Length | ||
| Atomic units (Bohr) | Bohr (a.u.) | |
| Angström | Å | |
| Picometers | pm | |
| Mass | ||
| Electron mass | me (a.u.) | |
| Atomic mass units | amu | |
| Kilogramm | kg | |
| Energy equivalent (E = mc2) | MeV | |
| Electromagnetics | ||
| Atomic units | a.u. | |
| Electric field strength | V m-1 | |
| Corresponding intensity | W cm-2 | |
| W m-2 | ||
| Dipole moment | ||
| Atomic units | e a0 (a.u.) | |
| Dipole moment | D | |
| e Å | ||
| C m | ||
| Quadrupole moment | ||
| Atomic units | e a02 (a.u.) | |
| Quadrupole moment | D Å | |
| e Å2 | ||
| C m2 | ||
| Polarizability | ||
| Atomic units | a03 (a.u.) | |
| Polarizability | Å3 |