Table 6
Experimental ground-state spectroscopic constants of gauche and trans i-PrCHO (A-Reduction, Ir-Representation).
| Parameters | gauche | gauche (mw)(a) | trans | trans (mw) (a) |
|---|---|---|---|---|
| A(b) (MHz) | 7494.61375 (19)(c) | 7494.62 (2) | 7707.8665 (48) | 7707.84 (3) |
| B (MHz) | 4107.511659 (79) | 4107.51 (2) | 3736.66463 (78) | 3736.63 (2) |
| C (MHz) | 2980.699618 (78) | 2980.70 (2) | 2815.08351 (21) | 2815.08 (2) |
| |µa|, |µb|, |µc|(d) (D) | Yes/yes/yes | 2.43 (2)/0.80 (3) 0.83 (2) | Yes/No/No | 2.82 (2)/0.0/0.46 (3) |
| ∆J (kHz) | 1.96051 (56) | 1.90 (45) | 0.82702 (76) | 0.67 (40) |
| ∆JK (kHz) | −0.29850 (19) | −0.25 (23) | 54.5353 (95) | 48.37 (67) |
| ∆K (kHz) | 11.39044 (50) | 11.20 (71) | −47.382 (84) | −19.1 (4.3) |
| δJ (kHz) | 0.279096 (22) | 0.28 (2) | 0.24937 (40) | 0.18 (3) |
| δK (kHz) | 3.70440 (20) | 3.63 (19) | 27.0688 (53) | 25.00 (46) |
| ΦJ (mHz) | 5.472 (14) | − | −1.84 (26) | − |
| Φjk (Hz) | 0.062991 (94) | − | 0.01069 (34) | − |
| ΦK (Hz) | 0.34139 (58) | − | 45.61 (10) | − |
| Φkj (Hz) | −0.39979 (32) | − | −4.604 (29) | − |
| ϕJ (mHz) | 0.1924 (53) | − | −0.883 (135) | − |
| ϕjk (Hz) | −0.047982 (75) | − | 0.0341 (21) | − |
| ϕK (Hz) | −0.093282 (27) | − | − | − |
| N(e) | 3411 | 85 | 513 | 38 |
| σ(f) (kHz) | 25 | 76 | 29 | 97 |
| σw(ɡ) | 0.79 | − | 0.91 | − |
Notes. (a)Previously measured microwave data from Stiefvater (1986) included for comparison. (b)A, B, and C represent the rotational constants. (c)Standard error in parentheses in units of the last digit. (d)|µa|, |µb|, and |µc| are the absolute values of the electric dipole moment components (in D).(e)N is the number of transitions. We note that a set of transitions from the previous microwave data from Stiefvater (1986) was also included in the fit with an adequate weight. (f)σ is the rms deviation of the fit. (ɡ)σw is the unit-less (weighted) deviation of the fit.
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