UV/VIS calculations for
Phenol
Data sets for energies of
transition from ground states to excited states were
calculated for different levels of theory.
6-21G Energy (cm-1) | 6-21G Oscillator Strength | 6-31G Energy (cm-1) | 6-31G Oscillator Strength | DZV Energy (cm-1) | DZV Oscillator Strength | |
Excited state 1 | 52495.24 | 0.047015 | 51460.68 | 0.040649 | 50019.08 | 0.044873 |
Excited state 2 | 55400.67 | 0.007635 | 54091.44 | 0.004708 | 52584.61 | 0.003214 |
Excited state 3 | 70857.67 | 1.207738 | 67572.21 | 1.222766 | 67640.56 | 1.301395 |
Excited state 4 | 72252.68 | 0.996414 | 69730.44 | 0.000309 | 68588.83 | 1.102382 |
Excited state 5 | 73095.23 | 0.000062 | 70754.15 | 1.042872 | 69213.21 | 0.001041 |
Excited state 6 | 78541.71 | 0.000456 | 75657.08 | 0.000758 | 77880.84 | 0.008364 |
The highest oscillator strength energies were converted
to nanometers for each level of theory.
6-21G 141.13 nm
6-31G 147.99 nm
DZV 147.84 nm
Spectrum from the National Institute
of Standards of Technology