Table 2
Theoretical ground-state spectroscopic constants for the two low-energy conformers of i-butanal (A-Reduction, Ir-Representation).
| Parameters | gauche | trans |
|---|---|---|
| A(a) (MHz) | 7534.289 | 7757.132 |
| B (MHz) | 4125.416 | 3737.809 |
| C (MHz) | 3000.209 | 2827.664 |
| |µa|,|µb|,|µc|(b) (D) | 2.4/0.8/0.9 | 2.7/0.0/0.7 |
| ∆J (kHz) | 1.856 | 0.703 |
| ∆JK (kHz) | −0.274 | 51.547 |
| ∆K (kHz) | 10.485 | −45.357 |
| δJ (kHz) | 0.259 | 0.191 |
| δk (kHz) | 3.764 | 25.128 |
| ∆E(c) | 0.00 | 1.86 |
Notes. (a)A, B, and C represent the rotational constants computed at the CCSD/cc-pVTZ level. (b)|µa|, |µb|, and |µc| are the absolute values of the electric dipole moment components (in D). (c) AE is the energy calculated at the CCSD(T)/CBS level, taking the ZPE at the CCSD/ccpVTZ level (in kJ mol−1) into account.
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