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Table 1.

Ground torsional state molecular parameters of methyl ketene obtained from the fit using the RAM36 program (A-reduction, Ir-representation).

Parameter (a) Operator (b) noptoprop(c) Previous work (MHz) (d)(j) This work (MHz)(d)(k)
ARAM 20, 2 38 587.00(11) 38 586.91(11)
BRAM 20, 2 4773.813(29) 4773.833(27)
CRAM 20, 2 4139.199(46) 4139.249(39)
Dab {Ja, Jb} 20, 2 −3015.26(39) −3015.62(35)
ρ(e) pαJa 21, 10.194354(13)e 0.194364(12)e
F(f) 22, 0 6.4215(13)f 6.419877(84)f
V3(f) 22, 0 429.38(11)f 429.2326(32)f
ΔJ −J4 40, 4 0.46682(81)×10−2 0.46730(77)×10−2
ΔJK 40, 4 −0.17168(62)×100 −0.17161(59)×100
ΔK 40, 4 0.47291(60)×101 0.47296(59)×101
δJ 40, 4 0.15904(40)×10−2 0.15927(38)×10−2
δK 40, 4 0.2120(19)×10−1 0.2120(19)×10−1
DabJ {Ja, Jb}J2 40, 4 0.3983(19)×10−1 0.3993(18)×10−1
DabK 40, 4 0.5329(38)×100 0.5320(36)×100
ρJ pαJaJ2 41, 3 −0.4253(14)×100 −0.4254(13)×100
ρK 41, 3 0.21648(59)×102 0.21687(53)×102
FJ 42, 2 0.15159(31)×100 0.15136(26)×100
FK 42, 2 −0.4535(31)×102 −0.4580(14)×102
Fab 42, 2 0.902(35)×100 0.898(30)×100
V3J J2(1 − cos3α) 42, 2 −0.13759(47)×102 −0.13807(40)×102
V3K 42, 2 −0.1229(28)×103 −0.1246(27)×103
V3ab 42, 2 −0.647(15)×102 −0.647(14)×102
V3bc 42, 2 0.2134(47)×101 0.2184(39)×101
D3ac 42, 2 0.4186(50)×103 0.4193(49)×103
ρm 41, 3 0.514(11)×102 0.5324(15)×102
Fm 44, 0 −0.443(15)×102 −0.46728(72)×102
V6 44, 0 −0.3088(44)×106 −0.30159(12)×106
ΦJ J6 60, 6 0.21428(94)×10−7 0.21471(90)×10−7
ΦJKK 60, 6 −0.7678(62)×10−4 −0.7686(60)×10−4
ΦK 60, 6 0.8161(75)×10−3 0.8154(73)×10−3
ϕJ 60, 6 0.9235(85)×10−8 0.9245(80)×10−8
ρJK 61, 5 0.5936(53)×10−3 0.5941(51)×10−3
ρKK 61, 5 −0.6917(54)×10−2 −0.6895(52)×10−2
FJK 62, 4 −0.1522(14)×10−2 −0.1524(13)×10−2
FKK 62, 4 0.1585(15)×10−1 0.1578(15)×10−1
V3JK 62, 4 0.1922(51)×10−1 0.1954(46)×10−1
ρmbc 63, 3 0.677(15)×10−3 0.671(14)×10−3
V6ab {Ja, Jb}(1 − cos6α) 64, 2 0.425(10)×102 0.4207(97)×102
σrms/wrms(g) 4.42 × 10−2/0.74 4.18 × 10−2/0.73
Jmax/Kamax(h) 38/18 38/18
Nlines(i) 3040 3059

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, with top the order of the torsional part and rop that of the rotational part.

(d)

Unless 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 square error in MHz / weighted root mean square.

(h)

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

(i)

Number of transitions included in the fit.

(j)

Ground torsional state molecular parameters from Bermúdez et al. (2018).

(k)

Ground torsional state molecular parameters derived from this work.

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