Table 4. Rotational Constants and Quadrupole Coupling Constants (χ) in MHz of the Detected Conformers of Alanine.
| Parameter | Iexpa | Icalcb | IIAexpa | IIAcalcb |
|---|---|---|---|---|
| A0 | 5066.1455(7) | 5061.61 | 4973.0546(35) | 4972.03 |
| B0 | 3100.9507(5) | 3070.85 | 3228.3375(56) | 3192.26 |
| C0 | 2264.0131(4) | 2273.39 | 2307.8090(42) | 2326.00 |
| χaa | –3.2567(11) | –3.4864 | 0.4515(17) | 0.8298 |
| χbb | 2.0093(16) | 1.9918 | 0.3267(21) | 0.4207 |
| χcc | 1.2474(16) | 1.4946 | –0.7782(21) | –1.2505 |
a
From ref (41). Standard errors are given in parenthesis in units of the last digit.
b
rDSD-LRA equilibrium geometries, rDSD properties, and B3 vibrational corrections.