Table 2
Spectroscopic parameters (MHz) from a minimum parameter set, a maximum parameter set, and initial parameters along with details of the fits of the 13C1, 13C2, and 18O isotopologs of cyclopropenone.
| Parameter | Minimum | Maximum | Initial | |||
|---|---|---|---|---|---|---|
| 13C1 isotopolog | ||||||
| A | 32 040 | .141 (4) | 32 040 | .176 (18) | 32 040 | .226 |
| B | 7816 | .5529 (2) | 7816 | .5525 (2) | 7816 | .565 |
| C | 6275 | .2893 (2) | 6275 | .2894 (2) | 6275 | .289 |
| DK × 103 | 46 | .61 | 49 | .9 (26) | 46 | .61 |
| DJK × 103 | 35 | .636 (6) | 35 | .634 (8) | 35 | .659 |
| DJ × 106 | 1453 | .62 (34) | 1452 | .67 (71) | 1454 | .9 |
| d1 × 106 | −385 | .54 | −384 | .74 (29) | −385 | .54 |
| d2 × 106 | −170 | .65 | −170 | .99 (38) | −170 | .65 |
| Jmax | 21 | (15) | 21 | (15) | ||
| Ka,max | 7 | (3) | 7 | (3) | ||
| No. trans. | 115 | (6,−0)(a) | 115 | (6,−0)(a) | ||
| No. freqs. | 110 | (6,−0)(a) | 110 | (6,−0)(a) | ||
| rms | 0 | .0271 | 0 | .0186 | ||
| wrms(b) | 0 | .782 | 0 | .722 | ||
| 13C2 isotopolog | ||||||
| A | 31 174 | .389 (6) | 31 173 | .391 (6) | 31 175 | .000 |
| B | 7709 | .4761 (1) | 7709 | .4759 (2) | 7709 | .598 |
| C | 6172 | .7465 (1) | 6172 | .7466 (2) | 6172 | .943 |
| DK × 103 | 44 | .80 (41) | 44 | .36 (47) | 42 | .79 |
| DJK × 103 | 34 | .656 | 34 | .654 (7) | 34 | .656 |
| DJ × 106 | 1402 | .36 (33) | 1402 | .22 (35) | 1403 | .8 |
| d1 × 106 | −376 | .82 | −376 | .55 (13) | −376 | .82 |
| d2 × 106 | −169 | .59 (15) | −169 | .57 (18) | −169 | .63 |
| Jmax | 30 | (6) | 30 | (6) | ||
| Ka,max | 7 | (1) | 7 | (1) | ||
| No. trans. | 106 | (5,−2)(a) | 106 | (5,−2)(a) | ||
| No. freqs. | 100 | (5,−2)(a) | 100 | (5,−2)(a) | ||
| rms | 0 | .0184 | 0 | .0180 | ||
| wrms(b) | 0 | .796 | 0 | .766 | ||
| 18O isotopolog | ||||||
| A | 32 040 | .339 | 32 240 | .323 (53) | 32 040 | .339 |
| B | 7344 | .8771 (3) | 7344 | .8759 (7) | 7344 | .714 |
| C | 5967 | .5319 (3) | 5967 | .5326 (6) | 5967 | .034 |
| DK × 103 | 49 | .85 | 49 | .85 | 49 | .85 |
| DJK × 103 | 32 | .611 | 32 | .594 (17) | 32 | .611 |
| DJ × 106 | 1308 | .6 | 1307 | .9 (12) | 1308 | .6 |
| d1 × 106 | −324 | .81 | −322 | .8 (13) | −324 | .81 |
| d2 × 106 | −138 | .10 | −136 | .8 (10) | −138 | .10 |
| Jmax | 19 | (14) | 19 | (14) | ||
| Ka,max | 5 | (3) | 5 | (3) | ||
| No. trans. | 61 | (10,−1)(a) | 61 | (10,−1)(a) | ||
| No. freqs. | 58 | (10,−1)(a) | 58 | (10,−1)(a) | ||
| rms | 0 | .0545 | 0 | .0525 | ||
| wrms(b) | 0 | .871 | 0 | .801 | ||
Notes. Watson’s S reduction was used in the representation Ir. Numbers in parentheses of parameters are one standard deviation in units of the least significant figures. Numbers in parentheses associated with numbers of quantum numbers, transitions, and lines, respectively, refer to data from the previous study (Benson et al. 1973). Parameters without uncertainties were estimated and kept fixed in the analyses; see Sect. 5. (a) With omitted lines after the comma; see Sect. 5. (b)Weighted rms, unitless.
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