Table 1
Present and previous experimental spectroscopic parameters (MHz) of the main isotopolog of cyclopropenone and details of the fits in comparison to values calculated at the B3LYP/3a level.
| S reduction | A reduction | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Parameter | Present | B3LYP/3a(a) | B3LYP/3a(a) | Present | Previous(b) | Parameter | ||||||
| A | 32 040 | .68588 (49) | 32 262 | .52 | 32 262 | .52 | 32 240 | .68387 (51) | 32 240 | .734 (25) | A | |
| B | 7825 | .000761 (53) | 7823 | .00 | 7823 | .01 | 7825 | .045789 (63) | 7825 | .04620 (60) | B | |
| C | 6280 | .728112 (50) | 6287 | .49 | 6287 | .48 | 6287 | .684168 (62) | 6287 | .68461 (57) | C | |
| DK × 103 | 46 | .4328 (91) | 44 | .85 | 46 | .47 | 48 | .1139 (97) | 50 | .65 (104) | ΔK × 103 | |
| DJK × 103 | 35 | .87301 (90) | 35 | .27 | 33 | .33 | 33 | .81184 (90) | 33 | .7882 (50) | ΔJK × 103 | |
| DJ × 106 | 1451 | .833 (24) | 1395 | . | 1718 | . | 1794 | .927 (83) | 1793 | .62 (100) | ΔJ × 106 | |
| d1 × 106 | −385 | .4874 (49) | −366 | .1 | 21 | .37 | 22 | .2410 (13) | 22 | .156 (15) | δK × 103 | |
| d2 × 106 | −171 | .7446 (55) | −161 | .5 | 366 | .1 | 385 | .546 (20) | 385 | .36 (25) | δJ × 106 | |
| HK × 109 | −33 | .48 | −154 | .9 | ΦK × 109 | |||||||
| HKJ × 109 | 363 | .09 (54) | 108 | .8 | 153 | .0 | 36 | .1 (22) | ΦKJ × 109 | |||
| HJK × 109 | −14 | .98 (39) | −10 | .14 | 75 | .66 | 79 | .55 (83) | ΦJK × 109 | |||
| HJ × 1012 | −226 | .2 | 319 | .0 | 373 | . (37) | ΦJ × 1012 | |||||
| h1 × 1012 | 95 | .67 | 1245 | . | 1595 | . (14) | ϕK × 109 | |||||
| h2 × 1012 | 276 | .4 (36) | 272 | .6 | 43 | .33 | 40 | .97 (85) | ϕJK × 109 | |||
| h3 × 1012 | 193 | .0 (12) | 151 | .1 | 246 | .7 | 201 | . (11) | ϕJ × 1012 | |||
| Jmax | 48 | 48 | 27 | |||||||||
| Ka,max | 29 | 29 | 12 | |||||||||
| No. transitions | 463 | 463 | ||||||||||
| No. frequencies | 370 | 370 | 59 | |||||||||
| rms | 0 | .0248 | 0 | .0243 | 0 | .028 | ||||||
| rms (new)(c) | 0 | .0236 | 0 | .0229 | ||||||||
| rms (B)(c) | 0 | .0293 | 0 | .0292 | ||||||||
| rms (G)(c) | 0 | .0312 | 0 | .0310 | ||||||||
| wrms(d) | 0 | .972 | 0 | .921 | ||||||||
| wrms (new)(c) | 0 | .961 | 0 | .901 | ||||||||
| wrms (B)(c) | 0 | .978 | 0 | .972 | ||||||||
| wrms (G)(c) | 1 | .041 | 1 | .034 | ||||||||
Notes. Watson’s S and A reductions were used in the representation Ir. Numbers in parentheses are one standard deviation in units of the least significant figures. Empty fields indicate parameters not used in the fit. (a) Ground-state rotational and equilibrium centrifugal distortion parameters. (b)Guillemin et al. (1990). (c)The labels (new), (B), and (G) refer to our new data, those from Benson et al. (1973), and from Guillemin et al. (1990). (d) Weighted rms, unit-less.
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