Table A.1
Frequencies of normal vibrational modes of propiolamide used to calculate the vibrational partition function.
| Mode | Frequency (cm−1) | Symmetry |
|---|---|---|
| 1 | 3724 | A′ |
| 2 | 3588 | A′ |
| 3 | 3471 | A′ |
| 4 | 2209 | A′ |
| 5 | 1747 | A′ |
| 6 | 1614 | A′ |
| 7 | 1329 | A′ |
| 8 | 1090 | A′ |
| 9 | 797 | A′ |
| 10 | 701 | A′ |
| 11 | 600 | A′ |
| 12 | 490 | A′ |
| 13 | 170 | A′ |
| 14 | 762 | A′′ |
| 15 | 723 | A′′ |
| 16 | 554 | A′′ |
| 17 | 300 | A′′ |
| 18 | 230 | A′′ |
Notes. The frequencies of the three lowest modes were estimated on the basis of the experimental relative intensities measurements with uncertainties of 30 cm−1, while the others were taken from the theoretical calculations at the B3LYP/6-311++G(d,p) level of the theory (Gaussian 16 package, Frisch et al. 2016).
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