Table 1
Spectroscopic constants of 2-hydroxyprop-2-enal in the ground state (G.S.) and the lowest lying excited vibrational state (A-reduction, Ir-representation).
| G.S. | v21 = 1 | |||
|---|---|---|---|---|
| Lovas et al. (2003) | This work | Theory(a) | This work | |
| A (MHz) | 10201.6867(12) | 10201.68699(22)(b) | 10206.420 | 10119.20549(88) |
| B (MHz) | 4543.3353(22) | 4543.334833(81) | 4542.237 | 4541.30508(18) |
| C (MHz) | 3141.7866(20) | 3141.787342(86) | 3143.335 | 3146.37761(18) |
| ΔJ (kHz) | 0.898(60) | 0.898205(72) | 0.882 | 0.91647(17) |
| Δjk (kHz) | 5.99(40) | 6.03919(20) | 6.138 | 5.99556(97) |
| Δk (kHz) | 5.08(25) | 5.07237(91) | 4.737 | 3.0074(33) |
| δJ (kHz) | 0.268(15) | 0.259966(21) | 0.254 | 0.266214(22) |
| δK (kHz) | 4.44(94) | 4.25939(31) | 4.215 | 3.76131(84) |
| ΦJ (mHz) | 0.122(19) | 0.115 | 0.095(47) | |
| ΦJK (mHz) | 2.46(11) | 2.146 | -11.15(41) | |
| Φkj (mHz) | -64.22(29) | -62.553 | -34.2(33) | |
| ΦK (mHz) | 105.35(93) | 103.965 | [105.35](c) | |
| ϕJ (mHz) | 0.0909(48) | 0.089 | [0.0909](c) | |
| ϕJK (mHz) | 1.76(10) | 1.630 | 3.40(34) | |
| ϕK (mHz) | 49.18(43) | 46.829 | -48.4(25) | |
| Jmin / Jmax | 0/4 | 1/68 | 7/61 | |
 |
0/1 | 0/33 | 0/20 | |
| N(d) | 15 | 669 | 295 | |
| σflt(e) (MHz) | 0.024 | 0.032 | ||
| σw(f) | 0.58 | 0.70 | 0.87 | |
Notes. (a)B3LYP/6-311++G(d,p). (b)The numbers in parentheses are 1σ uncertainties (67% confidence level) in units of the last decimal digits. The SPFIT/SPCAT programme package was used for the analysis. (c)Fixed to the ground state value, which is usually a preferred constraint against the zero or poorly determined value (Urban & Sarka 1990). (d)Number of distinct frequency lines in the fit. (e)Root mean square deviation of the fit. (f)Unitless (weighted) deviation of the fit.
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