Table 2. Rotational Constants (MHz), Quadrupole Coupling Constants (χ in MHz), and Dipole Moment Components (μ in debye) of the Detected Conformers of Glycine.
| Parameter | Iexpa | Icalcb | IIexpa | II calcb |
|---|---|---|---|---|
| A0 | 10341.5279(49) | 10311.35 | 10130.1521(57) | 10144.00 |
| B0 | 3876.1806(23) | 3865.70 | 4071.5120(17) | 4059.68 |
| C0 | 2912.3518(16) | 2904.74 | 3007.4852(14) | 2999.51 |
| χaa | –1.208(9) | –1.336 | 1.773(2) | 1.922 |
| χbb | –0.343(8) | –0.448 | –3.194(4) | –3.344 |
| χcc | 1.551(9) | 1.785 | 1.421(4) | 1.422 |
| μa | 0.911(3) | 1.01 | 5.372(34) | 5.39 |
| μb | 0.607(5) | 0.66 | 0.93(1) | 0.83 |
| μc | 0.0 | 0.0 | 0.0 | 0.03 |
a
From ref (40). Standard errors are given in parenthesis in units of the last digit.
b
rDSD-LRA equilibrium geometries, rDSD equilibrium properties, and B3 vibrational corrections (only for rotational constants).