| Minima for 3-acetoxypropanoate in gas phase by AM1 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| A | B | C | D | E | δHf | μ | F | % | Cont. δHf | Cont. μ |
| g- | g+ | g- | g+ | -214.50 | 6.68 | 0.59 | 59.08 | -126.72 | 3.95 | |
| g- | g- | g- | g+ | -214.26 | 6.64 | 0.39 | 39.27 | -84.13 | 2.61 | |
| g- | g- | g+ | a | -211.71 | 13.37 | 0.01 | 0.53 | -1.11 | 0.07 | |
| g- | g- | g- | a | -211.40 | 13.22 | 0.00 | 0.31 | -0.66 | 0.04 | |
| g- | a | g- | g+ | -211.31 | 9.43 | 0.00 | 0.27 | -0.57 | 0.03 | |
| g- | g+ | a | a | -211.22 | 13.20 | 0.00 | 0.23 | -0.49 | 0.03 | |
| g- | g- | a | a | -210.38 | 13.28 | 0.00 | 0.06 | -0.12 | 0.01 | |
| a | a | g+ | a | -210.30 | 11.20 | 0.00 | 0.05 | -0.10 | 0.01 | |
| g+ | a | g+ | a | -210.27 | 11.30 | 0.00 | 0.05 | -0.10 | 0.01 | |
| a | g+ | g+ | a | -210.26 | 11.16 | 0.00 | 0.05 | -0.10 | 0.01 | |
| a | a | g- | a | -210.17 | 11.22 | 0.00 | 0.04 | -0.08 | 0.00 | |
| g+ | g- | a | a | -210.14 | 11.31 | 0.00 | 0.04 | -0.08 | 0.00 | |
| g+ | g- | g+ | a | -210.13 | 10.99 | 0.00 | 0.04 | -0.08 | 0.00 | |
| a | g- | g+ | a | -208.60 | 9.51 | 0.00 | 0.00 | -0.01 | 0.00 | |
| -214.35 | 6.76 |
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