Table 8. Ground-State Rotational Constants (A0, B0, and C0 in MHz), 14N-Nuclear Quadrupole Coupling Constants (χ in MHz), and Electric Dipole Moment Components (μ in debye) of the Seven Most Stable Conformers of Threoninea.
| IIgg | Ig–g | I′gg– | IItg– | III′g–g | III′gg | IIg–t | |
|---|---|---|---|---|---|---|---|
| Computedb | |||||||
| A0 | 3223.67 | 2864.48 | 3141.58 | 2671.88 | 2885.67 | 3375.76 | 2907.62 |
| B0 | 1528.34 | 1602.22 | 1501.39 | 1774.76 | 1564.86 | 1474.72 | 1656.40 |
| C0 | 1265.11 | 1214.77 | 1313.14 | 1376.76 | 1243.85 | 1234.69 | 1187.62 |
| χaa | –3.5846 | –4.3527 | –0.2035 | –4.1467 | –4.2988 | –2.2144 | –0.3702 |
| χbb | 1.7308 | 2.6918 | 2.9006 | 2.4728 | 2.5948 | –0.2748 | 2.6214 |
| χcc | 1.8538 | 1.6609 | –2.6971 | 1.6739 | 1.7040 | 2.4892 | –2.2513 |
| μa | 2.85 | –2.06 | –0.19 | 0.04 | –1.86 | –2.23 | 3.78 |
| μb | 2.95 | 0.01 | –0.34 | 4.91 | 1.58 | 0.98 | 2.00 |
| μc | –0.94 | 0.97 | –2.90 | –0.16 | 1.33 | –0.87 | 0.19 |
| ΔG0 | 0.0 | 132.2 | 349.7 | 446.9 | 455.2 | 462.6 | 625.5 |
| Experimentalc | |||||||
| A0 | 3232.4827(12) | 2872.77049(48) | 3148.59247(32) | 2670.72096(53) | 2889.93352(45) | 3379.841(14) | 2912.6227(20) |
| B0 | 1533.71801(32) | 1608.95699(26) | 1506.27679(37) | 1784.66894(60) | 1572.32152(50) | 1482.04984(21) | 1660.21807(34) |
| C0 | 1267.88615(34) | 1211.39762(38) | 1316.33575(44) | 1383.75384(51) | 1241.83423(47) | 1237.59121(22) | 1189.31443(34) |
| χaa | –3.4971(21) | –4.1859(25) | –0.7403(21) | –3.7652(73) | –4.1529(32) | –2.201(14) | –0.544(11) |
| χbb | 1.7519(27) | 2.661(42) | 2.8781(28) | 2.4258(75) | 2.5682(46) | –0.157(50) | 2.582(16) |
| χcc | 1.7452(60) | 1.5248(17) | –2.1378(70) | 1.3394(20) | 1.5846(46) | 2.358(64) | –2.038(50) |
a
The computed relative free energies at room temperature (ΔG0 in cm–1) are also reported.
b
Computed data are at the rDSD level (including LRA corrections for equilibrium rotational constants) except for electronic energies (junChSF12) and vibrational corrections to equilibrium rotational constants (B3).
c
Standard errors are shown in parentheses in units of the last digits.