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

Normally UV/VIS spectrum collect data at greater than 200 nm. From known UV/VIS spectroscopy there are peaks at 270 and around 190 nm. If this difference of 80 nm holds true, there would also be a peak at 110 nm. The calculated 140-150 nm peak would be right in the middle of these two.

Spectrum from the National Institute of Standards of Technology