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. 2022 Mar 18;1:116. Originally published 2021 Sep 30. [Version 2] doi: 10.12688/openreseurope.14073.2

Table 10. A mnl (m=0, n=0, l=0) coefficients of the kinetic energy parameters (in cm -1) a .

A 000(B aa) A 000(B bb) A 000(B cc) A 000(B ab) A 000(B ac) A 000(B bc)
CH 3CO 9.8515 - - - - -
CH 2CHO 11.9647 35.8187 - - 0.000
CH 3COCH 2 5.7225 9.9603 34.3821 -0.1792 0.000 0.000

a) a=CH 3 torsion; b= CH 2 torsion; c=CH 2 wagging