Table 1
Theoretical ground-state spectroscopic constants for the low-energy n-butanal conformers (A-Reduction, Ir-Representation).
| Parameters | cis-trans | cis-gauche | gauche-gauche | gauche-trans |
|---|---|---|---|---|
| A(a) (MHz) | 15184.914 | 8535.664 | 9888.586 | 20370.216 |
| B (MHz) | 2565.358 | 3610.610 | 3050.824 | 2155.419 |
| C (MHz) | 2286.380 | 2940.554 | 2610.863 | 2114.933 |
| |µa|,|µb|,|µc|(b) (D) | 1.5/2.0/0.0 | 0.7/2.3/0.7 | 2.3/1.5/0.7 | 2.6/0.4/1.2 |
| ∆J (kHz) | 0.603 | 3.544 | 6.004 | 0.899 |
| ∆k (kHz) | 36.693 | 21.981 | 162.286 | 635.956 |
| ∆JK (kHz) | −4.179 | −11.516 | −51.531 | −34.504 |
| δJ (kHz) | 0.0987 | 1.078 | 1.814 | −0.134 |
| δĸ (kHz) | −0.0926 | 5.354 | 9.705 | 13.712 |
| V3(c) | 1067 | 963 | 997 | 1069 |
| ∆E(d) | 0.00 | 0.87 | 3.12 | 3.20 |
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) V3 is the barrier height to the methyl internal rotation (in cm−1).(d)∆E is the energy calculated at the CCSD(T)/CBS level, taking the ZPE at the CCSD/cc-pVTZ level (in kJmol−1) into account.
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