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Table A.3.

Molecular constants (all in MHz except for those with specified units, see Notes) for cis-crotononitrile.

Constant Merged Fita Labb
A 11854.3814(55)c 11854.4494(100)
B 3524.63261(92) 3524.6977(145)
C 2759.72005(96) 2759.74293(73)
ΔJ 2.72760(43)10−3 2.73153(84)10−3
ΔJK -18.2134(61)10−3 -18.2106(53)10−3
ΔK 65.737(40)10−3 65.801(59)10−3
δJ 0.87233(25)10−3 0.87471(54)10−3
δJK 5.222(16)10−3 5.2526(167)10−3
ΦJ 0.0051790(74)10−6 0.005204(93)10−6
ΦKJ -0.201(23)10−6 -0.232(20)10−6
ϕJ 0.0022233(62)10−6 0.002287(82)10−6
V3d 1373(17) 1387.2(7)
∠(a,i)e 103.61(25) 102.751
Iαf 3.141(82) 3.106
ρg 0.02745(54) 0.02655
βh 2.2541(93) 2.2213
rmsi 24.6 34j/51k
Nl 182 111j/144k
a

Notes.Fit to the lines observed by Lesarri et al. 1995, and in this work towards TMC-1.

b

Molecular constants derived by Lesarri et al. (1995) from an A-state analysis.

c

Values between parentheses correspond to the uncertainties of the parameters in units of the last significant digits.

d

Internal rotation barrier height, in cal/mol.

e

Angles between the methyl top axis and the inertial a-axis, in degrees.

f

Moment of inertia of methyl top, in uÅ2.

g

Internal-overall molecular rotation constant, no units.

h

Angle between the rho system and the principal axes system, in rad.

i

The standard deviation of the fit in kHz.

j

From the A-state fitting analysis.

k

From the A and E states’ internal rotation analysis.

l

Number of lines included in the fit.

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