Table A.1.
Calculated and experimental spectroscopic parameters of H2CCC and H2CCCH+ (in MHz). Equilibrium rotational constants calculated at the ae-CCSD(T)/cc-pwCVQZ level of theory; zero-point vibrational corrections ΔA0, ΔB0, ΔC0; and centrifugal distortion constants calculated at the fc-CCSD(T)/ANO1 level. Best theoretical estimates for the rotational and centrifugal distortion constants X of H2CCCH+ are estimated as 
(i.e., using isoelectronic H2CCC as a calibrator).
| H2CCC | H2CCCH+ | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Experiment | Calculated | Calculated | Scaled | Experiment | ||||||
| Parameter | Vrtilek et al. (1990) | This study | This study | This study, BE | This study | |||||
| Ae | ⋯ | 292302 | .539 | 285650 | .316 | ⋯ | ⋯ | |||
| Be | ⋯ | 10578 | .491 | 9675 | .219 | ⋯ | ⋯ | |||
| Ce | ⋯ | 10209 | .024 | 9358 | .247 | ⋯ | ⋯ | |||
| ΔA0 | ⋯ | 2357 | .134 | 2331 | .884 | ⋯ | ⋯ | |||
| ΔB0 | ⋯ | −3 | .807 | 5 | .043 | ⋯ | ⋯ | |||
| ΔC0 | ⋯ | 10 | .869 | 20 | .431 | ⋯ | ⋯ | |||
| A0 | 288783 | .(34) | 289945 | .405 | 283318 | .432 | 282182 | .595 | 281856 | .(247) |
| B0 | 10588 | .639(2) | 10582 | .298 | 9670 | .175 | 9675 | .970 | 9675 | .841(1) |
| C0 | 10203 | .966(2) | 10198 | .155 | 9337 | .816 | 9343 | .136 | 9342 | .877(1) |
| DJ × 103 | 4 | .248(2) | 3 | .722 | 2 | .684 | 3 | .063 | 2 | .942(4) |
| DJK | 0 | .5164(5) | 0 | .571 | 0 | .479 | 0 | .4328 | 0 | .4388(9) |
| DK | 23 | .535a | 21 | .934 | 20 | .678 | [20 | .678] | 20 | .678a |
| d1 × 103 | −0 | .153(2) | −0 | .143 | −0 | .096 | −0 | .103 | −0 | .121(3) |
| d2 × 103 | −0 | .070(1) | −0. | 050 | −0 | .037 | −0 | .051 | −0 | .051a |
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