Table B.1.
Theoretical values for the vibrational excited states of HC9N calculated at B3LYP/cc-pVTZ and MP2/cc-pVTZ levels of theory under the anharmonic approach.
| αi (MHz) | Bν (MHz) (a) |
 (MHz) |
Frequency (cm−1) | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Vib. State | Sim. | B3LYP | MP2 | B3LYP | B3LYP | B3LYP | MP2 | B3LYP | MP2 |
| ν1 | σ | 0.07761 | 0.07485 | 290.44071 | 290.44347 | – | – | 3336 | 3348 |
| ν2 | σ | 0.40988 | 0.52794 | 290.10844 | 289.99038 | – | – | 2296 | 2142 |
| ν3 | σ | 0.48562 | 0.47154 | 290.03270 | 290.04678 | – | – | 2253 | 2090 |
| ν4 | σ | 0.62642 | 0.60274 | 289.89190 | 289.91558 | – | – | 2182 | 2023 |
| ν5 | σ | 0.34994 | 0.33200 | 290.16838 | 290.18632 | – | – | 2173 | 2028 |
| ν6 | σ | 0.29256 | 0.33625 | 290.22576 | 290.18207 | – | – | 2088 | 1956 |
| ν7 | σ | 0.50556 | 0.47858 | 290.01276 | 290.03974 | – | – | 1406 | 1383 |
| ν8 | σ | 0.31723 | 0.30450 | 290.20109 | 290.21382 | – | – | 1128 | 1098 |
| ν9 | σ | 0.19501 | 0.18891 | 290.32331 | 290.32941 | – | – | 737 | 744 |
| ν10 | σ | 0.08457 | 0.08156 | 290.43375 | 290.43676 | – | – | 377 | 365 |
| ν11 | π | –0.03612 | –0.03210 | 290.55444 | 290.55042 | 0.0101 | 0.0103 | 653 | 601 |
| ν12 | π | –0.22177 | –0.25210 | 290.74009 | 290.77042 | 0.0128 | 0.0134 | 545 | 459 |
| ν13 | π | –0.18431 | –0.20526 | 290.70263 | 290.72358 | 0.0138 | 0.0139 | 535 | 491 |
| ν14 | π | –0.19463 | –0.19918 | 290.71295 | 290.71750 | 0.0143 | 0.0145 | 510 | 477 |
| ν15 | π | –0.21125 | –0.22289 | 290.72957 | 290.74121 | 0.0161 | 0.0160 | 450 | 430 |
| ν16 | π | –0.27911 | –0.28303 | 290.79743 | 290.80135 | 0.0205 | 0.0208 | 309 | 285 |
| ν17 | π | –0.27102 | –0.26584 | 290.78934 | 290.78416 | 0.0300 | 0.0298 | 208 | 198 |
| ν18 | π | –0.29291 | –0.28753 | 290.81123 | 290.80585 | 0.0537 | 0.0530 | 122 | 110 |
| ν19 | π | –0.35317 | –0.34513 | 290.87149 | 290.86345 | 0.1408 | 0.1378 | 55 | 47 |
| Exp. (ν19) (b) | 290.884436 (345) | 0.146310(133) | 50 (d) | ||||||
| Error (c) | 0.004% | 0.007% | 3.8% | 5.8% | 10.0% | 6.0% | |||
Notes. (a)Rotational constant B of the vibrational state ν calculated using the experimental value of the ground state from Iida et al. (1991). (b)Experimental values obtained form a fit to the frequencies observed in this work (see Table A.2). (c)Discrepancies between theoretical calculations and experimental values for the vibrational excited state ν19. Values calculated as follows: ((Exp − Theo) / Exp) × 100. (d)Calculated using the approximation 
, where ων is the frequency of the vibrational state ν and Bν and qνt are its rotational and l-doubling constants, respectively.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.