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Table A.1

Quartic and sextic centrifugal distortion parameters for trans cyanoacetamide (S-reduction, Ir -representation).

Parameters Theory(a)
DJ (kHz) 0.49651
DK (kHz) 1.05766
DJK (kHz) 7.06844
d1 (kHz) −0.12301
d2 (kHz) −0.01721
HJ (mHz) 0.32483
HJK (Hz) −0.01259
HKJ (mHz) 5.29790
HK (Hz) 0.02284
h1 (mHz) 0.13326
h2 (mHz) −0.00147
h3 (mHz) 0.00865

Notes. (a) Theoretical calculations at the B2PLYPD3/aug-cc-pVTZ level of theory.

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