Table 6
Equilibrium bond lengths (pm) and selected bond angles (deg) of cyclopropenone in comparison to related molecules.
| Molecule | r(CO) | r(C−C) | r(C = C) | r(CH) | ∠(C3C1C2) | ∠(C1C2H) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| c-H2C3O(a) | 120 | .05 (12) | 142 | .87 (10) | 134 | .468 (4) | 107 | .85 (2) | 56 | .14 (4) | 153 | .73 (3) |
| c-C3H2 (b) | 141 | .72 (1) | 132 | .19 | 107 | .51 (2) | 55 | .60 (1) | 147 | .78 (3) | ||
| H2CO(c) | 120 | .461 (19) | 110 | .046 (16) | ||||||||
| C2H6 (d) | 152 | .2 (2) | 108 | .9 (1) | ||||||||
| c-C6H6 (e) | 139.14 (10) | 108 | .02 (20) | |||||||||
| C2H4 (f) | 133 | .07 (3) | 108 | .09 (3) | ||||||||
Notes. Numbers in parentheses are one standard deviation in units of the least significant figures. If no uncertainties are given, none were published. (a) This work, 
with ae-MP2 corrections.
(b) Spezzano et al. (2012);
, ae-CCSD(T)/4C values; r(C = C) calculated from
r(C−C) and ∠(C3C1C2).
(c) Lohilahti (2006); experimental re values.
(d) Harmony (1990);
values according to the second set of data; see Harmony & Taylor (1986) for the definition of this structure model.
(e) Gauss & Stanton (2000);
at the CCSD(T)/4 level. (f)Martin & Taylor (1996); re
values from CCSD(T) calculations extrapolated to infinitely large basis set with ae corrections and empirical adjustments.
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