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Table 1.

Methyl ketene molecular parameters of ground state and torsional mode ν18 obtained from the fit using RAM36 program (A-reduction, ℐr-representation).

Parametera Operatorb noptopropc Values (MHz)d
ARAM 20, 2 38587.00(11)
BRAM 20, 2 4773.813(29)
CRAM 20, 2 4139.199(46)
Dab {Ja, Jb} 20, 2 −3015.26(39)
ρe pαJa 21, 10.194354(13)e
Ff 22, 0 6.4215(13)f
V3f 1/2 (1 − cos 3α) 22, 0 429.38(11)f
ΔJ J4 40, 4 0.46682(81) 10−2
ΔJK 40, 4 −0.17168(62) 100
ΔK 40, 4 0.47291(60) 101
δJ 40, 4 0.15904(40) 10−2
δK 40, 4 0.2120(19) 10−1
DabJ {Ja, Jb}J2 40, 4 0.3983(19) 10−1
DabK 40, 4 0.5329(38) 100
ρJ pαJaJ2 41, 3 −0.4253(14) 100
ρK 41, 3 0.21648(59) 102
FJ 42, 2 0.15159(31) 100
FK 42, 2 −0.4535(31) 102
Fab 42, 2 0.1738(68) 101
V3J J2(1 − cos3α) 42, 2 −0.13759(47) 102
V3K 42, 2 −0.1229(28) 103
V3ab 1/2({Ja, Jb})(1 − cos 3α) 42, 2 −0.1318(30) 103
V3bc 42, 2 0.2134(47) 101
D3ac 1/2{Ja, Jc} sin 3α 42, 2 0.840(10) 103
ρm 41, 3 0.514(11) 102
Fm 44, 0 −0.443(15) 102
V6 1/2(1 − cos 6α) 44, 0 −0.3088(44) 106
ΦJ J6 60, 6 0.21428(94) 10−7
ΦJKK 60, 6 −0.7678(62) 10−4
ΦK 60, 6 0.8161(75) 10−3
ϕJ 60, 6 0.9235(85) 10−8
ρJK 61, 5 0.5936(53) 10−3
ρKK 61, 5 −0.6917(54) 10−2
FJK 62, 4 −0.1522(14) 10−2
FKK 62, 4 0.1585(15) 10−1
V3JK 62, 4 0.1922(51) 10−1
ρmbc 63, 3 0.677(15) 10−3
V6ab {Ja, Jb}(1 − cos6α) 64, 2 0.425(10) 102

σrms/wrmsg 4.42 10−2/0.74
Jmax/Ka, maxh 38/18
Ntransit/Nblendi 3055/474

Notes.

(a)

Parameter nomenclature.

(b)

Torsional-rotation operators employed in the model in the Ir representation.

(c)

nop is the total order operator which is nop = top + rop, being top the order of the torsional part, and rop that of the rotational part.

(d)

Unless it is indicated, all constants are expressed in MHz.

(e)

ρ value is unitless.

(f)

F and V3 values are expressed in cm−1.

(g)

Fit root mean squared error in MHz/weighted root mean squared error.

(h)

Maximum value of quantum number J and Ka included in the fit.

(i)

Number of transitions included in the fit/Number of blended transitions.

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