Table A.2
Calculated harmonic and anharmonic frequencies together with the corresponding infrared intensities of the lowest vibrational modes.
| Vibrational mode | ω (a) (cm−1) | I (b) (km mol−1) | ν (cm−1) | I (km mol−1) |
|---|---|---|---|---|
| 1 | 54.2 | 16.0 | 54.1 | 27.7 |
| 2 | 159.6 | 17.7 | 166.3 | 16.9 |
| 3 | 324.7 | 178.8 | 447.8 | 112.8 |
| 4 | 354.2 | 8.4 | 360.3 | 13.6 |
| 5 | 400.7 | 5.2 | 398.6 | 4.6 |
| 6 | 498.8 | 7.9 | 491.5 | 6.3 |
| 7 | 510.1 | 4.7 | 499.3 | 10.0 |
| 8 | 583.4 | 9.6 | 579.0 | 16.0 |
| 9 | 672.5 | 7.2 | 648.9 | 7.7 |
| 10 | 852.6 | 8.6 | 831.5 | 7.5 |
Notes. (a) Hamonic (ω) and anharmonic (ν) frequencies (in cm−1) calculated at the B2PLYPD3/aug-cc-pVTZ level of theory. They are necessary to estimate the vibrational contribution to the partition function in order to obtain a proper estimate of the total column density (upper limit) of the molecule. (b) Infrared intensities (in km mol−1).
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