Table B.3.
Comparison between experimental and theoretical values, using the anharmonic approximation at MP2/cc-pVTZ level of theory, for the vibrationally excited states of HC5N and HC7N.
| Vib. State | Theo. Bν (a) | Exp. Bν (b) | Bν (c) | Theo.  (d) |
Exp.  (e) |
 (c) |
|---|---|---|---|---|---|---|
| HC5N | ||||||
| ν6 | 1330.229 | 1330.27109(88) (f) | 0.003% | – | – | – |
| ν7 | 1331.651 | 1331.600997(28) (f) | –0.004% | 0.2017 | 0.213887(55) (f) | –5.7% |
| ν8 | 1333.224 | 1333.051138(27) (f) | –0.013% | 0.2986 | 0.316154(59) (f) | –5.6% |
| ν9 | 1332.841 | 1332.925330(20) (g) | 0.006% | 0.3094 | 0.328526(40) (g) | –5.8% |
| ν10 | 1333.634 | 1333.784785(26) (g) | 0.011% | 0.4651 | 0.500190(52) (g) | –7.0% |
| ν11 | 1333.959 | 1334.118237(24) (g) | 0.012% | 1.0892 | 1.162898(48) (g) | –6.3% |
| HC7N | ||||||
| ν13 | 564.713 | 564.736752(39) (h) | 0.004% | 0.0809 | 0.085553(77) (h) | –5.5% |
| ν14 | 564.705 | 564.743284(47) (h) | 0.007% | 0.1350 | 0.143602(94) (h) | –6.0% |
| ν15 | 564.845 | 564.887305(34) (h) | 0.007% | 0.3392 | 0.359762(69) (h) | –5.7% |
Notes. (a)Rotational constant B of the vibrational state ν estimated using the theoretical vibration–rotation coupling constants αi calculated at the MP2/cc-pVTZ level of theory. (b)Experimental values of the B rotational constant. (c)Discrepancies between theoretical calculations and experimental values calculated as follows: ((Exp − Theo) / Exp) × 100. (d)l-doubling constant 
of the vibrational mode ν calculated at the MP2/cc-pVTZ level of theory. (e)Experimental value of the l-doubling constant qνt. (f)Experimental values are taken from Degli Esposti et al. (2005). (g)Experimental value are taken from Yamada et al. (2004). (h)Experimental values are taken from Bizzocchi & Degli (2004).
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