| Minima for 3-hydroxypropanoate in gas phase by AM1 | ||||||||
|---|---|---|---|---|---|---|---|---|
| B | C | D | δHf | μ | F | % | Cont. δHf | Cont. μ |
| g+ | g+ | g- | -177.41 | 5.37 | 0.26 | 25.83 | -45.83 | 1.39 |
| g+ | a | g- | -177.41 | 5.37 | 0.26 | 25.62 | -45.44 | 1.38 |
| a | g- | a | -177.38 | 5.35 | 0.24 | 24.39 | -43.27 | 1.30 |
| a | a | a | -177.37 | 5.34 | 0.24 | 24.07 | -42.68 | 1.29 |
| g- | g- | g- | -173.34 | 6.57 | 0.00 | 0.03 | -0.05 | 0.00 |
| g- | g+ | g- | -173.25 | 6.63 | 0.00 | 0.02 | -0.04 | 0.00 |
| g- | g- | a | -173.25 | 6.63 | 0.00 | 0.02 | -0.04 | 0.00 |
| g- | g- | a | -173.18 | 6.57 | 0.00 | 0.02 | -0.04 | 0.00 |
| g- | a | g+ | -170.37 | 7.27 | 0.00 | 0.00 | 0.00 | 0.00 |
| g- | g- | g+ | -170.40 | 7.22 | 0.00 | 0.00 | 0.00 | 0.00 |
| g- | g- | g+ | -170.04 | 7.29 | 0.00 | 0.00 | 0.00 | 0.00 |
| -177.39 | 5.36 |
A= N-C-C-O, torsion B= H-C-C-COO-, torsion C= C-C-C(O)-O-, torsion D= H-C-O-(Ac or H), torsion E= C-O-C(O)-CH3