Table 7.

Selected(a) spectroscopic parameters (b) of the torsionally excited states v12 = 1 and v17 = 1 of CH3C(O)CH3 in comparison to the ground state values (v = 0).

Parameter v = 0 v12 = 1 v17 = 1
ρ 0.0619535 (120) 0.0624819 (165) 0.062788 (80)
β 25.5065 (76) 25.6443 (66) 27.100 (45)
A/MHz 10165.217780 (280) 10177.0066 (33) 10191.123 (98)
B/MHz 8515.163068 (248) 8502.97353 (212) 8480.859 (81)
C/MHz 4910.198777 (209) 4910.34514 (154) 4910.06430 (229)
ΔJ/kHz 4.854449 (219) 4.9566 (102) 7.812 (109)
ΔJK/kHz −3.17067 (60) 0.460 (41) 2.84 (118)
ΔK/kHz 9.79105 (88) 1.631 (91) −37.67 (191)
δJ/kHz 2.038605 (99) 2.0942 (54) 3.535 (54)
δK/kHz −0.60720 (39) 0.6937 (212) 2.57 (46)
ϵ10/MHz −764.737 (38) 5614.30 (201) 12970.0 (287)
ϵ20/MHz 0.77490 (283) 19.329 (108) 458.9 (32)
ϵ30/MHz 21.24 (32)
ϵ11/MHz 1.0902 (95) 67.223 (61) 102.91 (295)
ϵ1 − 1/MHz 0.07346 (262) 100.977 (60) −30.21 (74)

No. of transitions fit 2181 1621 939
No. of lines fit 1862 1298 719
Standard deviation (c) 0.95 1.36 1.62

Notes.

(a)

The full list of spectroscopic parameters is in Tables A.1 and A.2.

(b)

Numbers in parentheses are one standard deviation in units of the least significant figures.

(c)

Weighted unitless value for the entire fit.

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