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Table A.1.

Ab initio calculations at MP2/aug-cc-pVTZ level of theory.

Parametersa Value Unit Structureb Value Unit
APAM 38445.435 MHz R(1,2) 1.1643 Å
BPAM 4507.167 MHz R(1,3) 1.3141 Å
CPAM 4137.882 MHz R(3,4) 1.0800 Å
R(3,5) 1.5102 Å
ARAM 38149.156 MHz R(5,6) 1.0907 Å
BRAM 4803.446 MHz R(5,7) 1.0907 Å
CRAM 4137.882 MHz R(5,8) 1.0895 Å
Dab −3157.121 MHz A(1,3,4) 115.76
A(1,3,5) 122.45
θ 5.36 A(4,3,5) 121.79
ρ 0.191 A(3,5,6) 110.97
V3 424.709 cm−1 A(3,5,7) 110.97
F 187.903 GHz A(3,5,8) 110.94
s 30.12 Unitless A(6,5,7) 108.18
A(6,5,8) 107.82
ΔJ 2.618 kHz A(7,5,8) 107.82
ΔJK 1860.255 kHz D(1,3,5,6) 119.84
ΔK −91.960 kHz D(1,3,5,7) −119.84
δJ 0.553 kHz D(1,3,5,8) 0.00
δK 5.577 kHz D(4,3,5,6) −60.16
D(4,3,5,7) 60.15
μa(RAM) 1.65 D D(4,3,5,8) 180.00
μb(RAM) 0.33 D



APAM, BPAM, CPAM are the rotational parameters in the principal axis frame, ARAM, BRAM, CRAM and Dab are the rotational parameters in the rho frame, V3 is the heigh of the tortional barrier, ρ, s, F and θRAM are defined in the caption of Table A.2, F is the reduced rotational constant, Δ𝒥, Δ𝒥𝒦, Δ𝒦, δ𝒥 and δ𝒦 are the centrifugal distortion constants and μa(PAM) and μb(PAM) are the dipole moment components in the a and b axes of the principal axis frame.


Bond distances, bond angles and dihedral angles of methyl ketene. Labelling followed as in the figure of Table A.2.

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