Table 7
Spectroscopic constants of C2H5C≡C–C≡N.
| Parameter | Experimental | Theory |
|
|
||
| A (MHz) | 21750(21) | 21878.28 |
| B(MHz) | 1344.8187(30) | 1338.41 |
| C(MHz) | 1285.4798(29) | 1281.19 |
| Δ(amu Å2) | –5.889(23) | –6.22 |
| DJ(kHz) | 0.16287(68) | 0.14348 |
| DJK(kHz) | –13.6967(90) | –12.6100 |
| HJ(Hz) | 0.00029(20) | 0.00015 |
| HJK(Hz) | –0.0086(32) | –0.1359 |
| HKJ(Hz) | –0.528(39) | 14.30 |
| rms | 1.1597 | |
| N | 342 | |
Notes.The spectroscopic constants are in the S-reduction form. The uncertainties represent one standard deviation. rms is the root-mean-square deviation defined by rms2 = Σ [(νobs − νcalc)/u] 2/(N − P), where νobs and νcalc are the observed and calculated frequencies, u is the uncertainty of the observed frequency, N is the number of transitions used in the least-squares fit, and P is the number spectroscopic constants used in the fit. The theoretical rotational constants were obtained in the CCSD/cc-pVTZ calculations and the centrifugal distortion constants were obtained in the B3LYP/cc-pVTZ calculations. Δ is defined by Δ = Ic − Ia − Ib.
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.