Table 7. Virtual Frequency Energy and Bond Length Data of Each Reaction Stagnation Point in the Oxidation Process of the −O–CH2–CH3 Structure.
| structure name | virtual frequency (cm–1) | energy (Hartree) | atomic relationship | bond length (Å) |
|---|---|---|---|---|
| R | none | –536.2723 | R(3,12) | 1.357 |
| R(12,13) | 1.426 | |||
| R(13,16) | 1.512 | |||
| TS1 | –54.31 | –536.2649 | R(3,12) | 1.359 |
| R(12,13) | 1.422 | |||
| R(13,16) | 1.514 | |||
| IM1 | none | –536.2573 | R(3,12) | 1.364 |
| R(12,13) | 1.412 | |||
| R(13,16) | 1.519 | |||
| IM2 | none | –536.2811 | R(3,12) | 1.371 |
| R(12,13) | 1.406 | |||
| R(13,16) | 1.527 | |||
| TS2 | –246.04 | –536.2320 | R(3,12) | 1.369 |
| R(12,13) | 1.406 | |||
| R(13,16) | 1.522 | |||
| IM3 | none | –536.3617 | R(3,12) | 1.362 |
| R(12,13) | 1.391 | |||
| R(13,16) | 1.497 |