Within the conventional red-shifting OH hydrogen-bond regime studied for this conformer pair, which structure is expected to have the lower OH stretching frequency? Support the qualitative assignment with the O-H bond lengths and the orientation/contact of the donor toward its carbonyl acceptor. Can these coordinates determine an exact frequency?

Use the complete supplied XYZ coordinates in angstrom without optimization. Atom row numbers are one-based after the two XYZ header lines. Atom correspondence is given separately for each conformer; do not assume row numbers match across files. These are computed conformers, not solution measurements. Conformer A is asset S0005: hydroxyl donor O6, its covalently bound H5, and carbonyl acceptor O14. Conformer B is asset S0006: hydroxyl donor O5, its covalently bound H14, and carbonyl acceptor O6. The numbers locate atom rows, not file line numbers. Use the usual qualitative association of strengthened intramolecular OH...O interaction with O-H elongation and OH red shift, restricted to this pair. Blue-shifting cases are outside this conditional task. No frequencies or force constants are supplied.

Attachment S0005:
14
Coordinates in angstrom; atoms numbered from 1.
C 1.1679 -0.0705 0.0003
C -0.0054 -0.7575 -0.0073
C -1.2628 -0.0311 -0.0040
H 0.0109 -1.8351 -0.0197
H 0.2587 1.5453 0.0028
O 1.2197 1.2584 0.0073
C 2.5078 -0.7195 0.0012
H 3.0645 -0.4049 0.8827
H 3.0700 -0.3954 -0.8734
H 2.4225 -1.8019 -0.0050
N -2.4053 -0.7683 -0.0315
H -2.3779 -1.7539 0.1480
H -3.2714 -0.2776 0.1026
O -1.3180 1.2134 -0.0022


Attachment S0006:
14
Coordinates in angstrom; atoms numbered from 1.
C -1.3359 0.0434 -0.0285
H -0.0391 -1.7351 -0.1183
C 1.1689 -0.0649 0.0023
C -0.0391 -0.6578 -0.0510
O 1.2971 1.2792 0.0882
O -1.4834 1.2539 -0.0865
N -2.4169 -0.8174 0.0136
H -3.2967 -0.3752 0.2206
H -2.2852 -1.7402 0.3865
C 2.4479 -0.8375 -0.0261
H 3.0513 -0.5323 -0.8826
H 2.2643 -1.9049 -0.0955
H 3.0267 -0.6418 0.8782
H 2.2367 1.4872 0.1216