Table 4
Ground-state rotational parameters Bi,0 of cyclopropenone isotopic species, vibrational corrections ΔBi,v (a), resulting semi-empirical equilibrium rotational parameters 
, and inertia defects Δ.(b)
| B3LYP | MP2 | ae-MP2 | |||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Species | Bi/Δ | Bi,0 | ΔBi,v |  |
ΔBi,v |  |
ΔBi,v |  |
|||||||||
| main | A | 32 040 | .686 | 167 | .049 | 32 207 | .735 | 179 | .586 | 32 220 | .272 | 183 | .294 | 32 223 | .980 | ||
| B | 7825 | .001 | 33 | .674 | 7858 | .675 | 34 | .377 | 7859 | .378 | 34 | .577 | 7859 | .578 | |||
| C | 6280 | .728 | 36 | .969 | 6317 | .697 | 37 | .689 | 6318 | .417 | 37 | .999 | 6318 | .727 | |||
| Δ | 0 | .1068 | −0 | .00547 | −0 | .00273 | −0 | .00321 | |||||||||
| 13C1 | A | 32 040 | .141 | 167 | .513 | 32 207 | .654 | 180 | .110 | 32 220 | .251 | 183 | .804 | 32 223 | .945 | ||
| B | 7816 | .553 | 33 | .050 | 7849 | .603 | 33 | .778 | 7850 | .331 | 33 | .969 | 7850 | .522 | |||
| C | 6275 | .289 | 36 | .543 | 6311 | .832 | 37 | .281 | 6312 | .570 | 37 | .584 | 6312 | .873 | |||
| Δ | 0 | .1065 | −0 | .00550 | −0 | .00276 | −0 | .00324 | |||||||||
| 13C2 | A | 31 174 | .389 | 161 | .272 | 31 335 | .661 | 173 | .586 | 31 347 | .975 | 177 | .251 | 31 351 | .640 | ||
| B | 7709 | .476 | 32 | .969 | 7742 | .445 | 33 | .660 | 7743 | .136 | 33 | .863 | 7743 | .339 | |||
| C | 6172 | .746 | 36 | .126 | 6208 | .872 | 36 | .842 | 6209 | .588 | 37 | .155 | 6209 | .901 | |||
| Δ | 0 | .1083 | −0 | .00548 | −0 | .00270 | −0 | .00321 | |||||||||
| 18O | A | 32 040 | .339 | 167 | .399 | 32 207 | .738 | 180 | .001 | 32 220 | .340 | 183 | .743 | 32 224 | .082 | ||
| B | 7344 | .877 | 31 | .126 | 7376 | .003 | 31 | .751 | 7376 | .628 | 31 | .941 | 7376 | .818 | |||
| C | 5967 | .532 | 34 | .415 | 6001 | .947 | 35 | .072 | 6002 | .604 | 35 | .363 | 6002 | .895 | |||
| Δ | 0 | .1079 | −0 | .00537 | −0 | .00264 | −0 | .00314 | |||||||||
| HD | A | 28 049 | .092 | 130 | .214 | 28 179 | .306 | 137 | .620 | 28 186 | .712 | 140 | .330 | 28 189 | .422 | ||
| B | 7510 | .316 | 31 | .968 | 7542 | .284 | 32 | .521 | 7542 | .837 | 32 | .719 | 7543 | .035 | |||
| C | 5916 | .182 | 34 | .032 | 5950 | .214 | 34 | .480 | 5950 | .662 | 34 | .764 | 5950 | .946 | |||
| Δ | 0 | .1142 | −0 | .00590 | −0 | .00267 | −0 | .00325 | |||||||||
| D2 | A | 24 535 | .524 | 98 | .171 | 24 633 | .695 | 102 | .770 | 24 638 | .294 | 105 | .086 | 24 640 | .610 | ||
| B | 7254 | .942 | 31 | .074 | 7286 | .016 | 31 | .600 | 7286 | .542 | 31 | .729 | 7286 | .671 | |||
| C | 5591 | .785 | 31 | .521 | 5623 | .306 | 31 | .843 | 5623 | .628 | 32 | .081 | 5623 | .866 | |||
| Δ | 0 | .1210 | −0 | .00641 | −0 | .00272 | −0 | .00337 | |||||||||
Notes.
(a)
calculated by different quantum-chemical means as detailed in Sect. 3.
(b) All numbers in units of MHz, except Δ
in units of amu Å2.
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