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Table 2

Determination of the rotational constants of 13CHCHCN using the offset method which is based on the DFT calculations and previous experimental data for doubly 13C-substituted isotopic species of ethyl cyanide.

Parameter B3LYP/6-311G Scaled valueb Scaled valuec Scaled valued Experimental data
(MHz) ++(3df, 2pd)a (this work)

A 27 206.198 26 680.0348 26 685.9764 26 691.67 745 26 689.77113(20)
B 4542.2798 4558.64176 4558.130091 4559.150643 4558.824828(34)
C 4088.5480 4087.06373 4085.856899 4086.646415 4086.837211(35)

Notes.

(a)

Result of the DFT calculations, this work,

(b)

from 13CH3CHCN,

(c)

from CHCHCN,

(d)

from 13CHCH2CN.

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