Table 1 Optimized geometrical parameters for the ground state lactic acid and its isomer. Bond lengths are measured in Angstrom, whereas angles and dipole moments are in degrees and Debye, respectively.
6-31 + G (d,p) | Lactic acid | Aug-cc-pVDZ | 6-31 + G (d,p) | Isomer | Aug-cc- pVDZ | |
|---|---|---|---|---|---|---|
6-311++G (2d,2p) | 6-311++G (2d,2p) | |||||
R(C-C) | 1.529 | 1.527 | 1.526 | 1.528 | 1.524 | 1.525 |
R(C-H) | 1.099 | 1.093 | 1.094 | 1.098 | 1.095 | 1.093 |
R(O-H) | 0.976 | 0.967 | 0.970 | 0.978 | 0.968 | 0.969 |
R(C-O) | 1.450 | 1.441 | 1.437 | 1.430 | 1.424 | 1.424 |
R(C=O) | 1.273 | 1.208 | 1.220 | 1.269 | 1.212 | 1.215 |
A(CCC) | 112.974 | 112.610 | 112.556 | 112.879 | 112.723 | 112.625 |
A(CCH) | 109.787 | 109.374 | 109.339 | 108.427 | 108.721 | 108.772 |
A(CCO) | 124.354 | 124.981 | 124.635 | 125.426 | 124.610 | 124.676 |
A(OCH) | 106.465 | 106.167 | 106.093 | 106.208 | 106.351 | 106.649 |
A(OCO) | 125.868 | 124.866 | 124.470 | 123.881 | 122.884 | 122.857 |
A(HCH) | 108.812 | 108.624 | 108.643 | 107.908 | 107.409 | 107.340 |
A(HOC) | 111.592 | 110.634 | 110.626 | 108.873 | 108.18 | 108.061 |
μ | 3.970 | 3.624 | 3.586 | 3.929 | 3.664 | 3.427 |
