Discovery of the acetyl cation, CH3CO+, in space and in the laboratory

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Table B.2.

Scaled theoretical values for the spectroscopic parameters of CH₃CO⁺, CH₂COH⁺, and CH₃NCH⁺ (all in MHz).

	CH₃CN		CH₃CO⁺
Parameter	Calc. ^(a)	Exp. ^(b)	Calc. ^(a)	Scaled ^(c)	Exp. ^(d)
(A–B) × 10⁻³	150.4	148.900074(65)	145.0	143.5	–
B	9191.5	9198.899134(11)	9122.3	9129.6	9134.4742(8)
D_J × 10³	3.6	3.807528(9)	3.7	3.9	4.014(13)
D_JK × 10³	174.0	177.40796(28)	181.0	184.6	188.47(50)

	CH₂CNH		CH₂COH⁺
Parameter	Calc. ^(a)	Exp. ^(e)	Calc. ^(a)	Scaled ^(f)	Exp. ^(d)

A	198393.1	201443.685(75)	198278.8	201327.7	–
B	9666.3	9663.168(2)	9411.8	9408.7	–
C	9488.0	9470.127(2)	9227.6	9210.2	9134.4742(8)
D_J × 10³	2.9	2.980(2)	2.7	2.8	4.014(13)
D_JK × 10³	244.4	232.8(3)	397.7	378.7	188.47(50)

	CH₃NC		CH₃NCH⁺
Parameter	Calc. ^(a)	Exp. ^(g)	Calc. ^(a)	Scaled ^(h)	Exp. ^(d)

(A–B) × 10⁻³	169.0	167.36100(23)	164.5	162.9	–
B	10049.0	10052.88568(25)	9102.0	9105.5	9134.4742(8)
D_J × 10³	4.4	4.69212(18)	3.8	4.0	4.014(13)
D_JK × 10³	222.9	227.5116(83)	168.2	171.7	188.47(50)

Notes.

^(a)

Rotational constants calculated at the CCSD(T)-F12b/aug-cc-pVQZ level of theory, and centrifugal distortion constants calculated at the MP2/aug-cc-pVQZ level of theory.

^(b)

Müller et al. (2009).

^(c)

Scaled by the ratio Exp/Calc. of the corresponding parameter for CH₃CN species.

^(d)

This work.

^(e)

Rodler et al. (1984).

^(f)

Scaled by the ratio Exp/Calc. of the corresponding parameter for CH₂CNH species.

^(g)

Plíva et al. (1995).

^(h)

Scaled by the ratio Exp/Calc. of the corresponding parameter for CH₃NC species.

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