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Table 3.

Molecular constants for glutaronitrile.

Constants/units FTMW fit Global fit mmW fit Theory (a)
A/MHz 4756.13738(24) 4756.1397(30) 4755.60(11) 4767.1
B/MHz 1582.79295(64) 1582.7606(25) 1582.7530(84) 1571.6
C/MHz 1449.29522(55) 1449.27921(65) 1449.28150(85) 1439.5
ΔJ/kHz 2.4036(64) 2.3447(16) 2.3555(52) 2.2839
ΔK/kHz 56.221(24) 59.787(41) 57.89(39) 35.8181
ΔJK/kHz −19.905(21) −20.4772(93) −20.486(11) −21.7187
δJ/kHz 0.5920(32) 0.54303(77) 0.5477(25) 0.3213
δK/kHz 4.54(26) 4.282(45) 4.78(14) 5.3779
ΦK/Hz 6.680(87) 4.40(47) 1.3457
ΦKJ/Hz −1.834(17) −1.804(21) −1.2627
ϕJK/Hz −0.112(17) −0.110(30) −0.5042
χaa/MHz −0.4123(10) −0.4126
χbb/MHz 0.0989(15) 0.1045
σrms/kHz 3.44 38.10 42.33
σwrms 0.60 (b) 0.76 (c) 0.84 (c)
Nlines 228 (d) 111 89
Jmin/Jmax 0/5 0/54 24/54
Ka, min/Ka, max 0/3 0/18 0/18

Notes. Numbers in parentheses represent the derived uncertainty (1σ) of the parameter in units of the last digit.

(a)

Rotational and nuclear quadrupole coupling constants derived from the optimisation calculations at CCSD/cc-pVTZ level of theory. The distortion constants were obtained from anharmonic frequency MP2/cc-pVTZ calculations.

(b)

The uncertainty associated with the lines is 5 kHz.

(c)

The uncertainty associated with the lines is 50 kHz.

(d)

Number of hyperfine components included in the fit.

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