Synchrotron-Based Far-Infrared\nSpectroscopic Investigation\nand ab Initio Calculations of 3‑Oxetanone: Observation and\nAnalysis of the ν<sub>7</sub> Band and the Coriolis Coupled\nν<sub>16</sub> and ν<sub>20</sub> Bands
Bibliographic record
Abstract
Rotationally resolved vibrational spectra of the four-membered\nheterocycle 3-oxetanone (c-C<sub>3</sub>H<sub>4</sub>O<sub>2</sub>) have been investigated in the 360–720 cm<sup>–1</sup> region with a resolution of 0.000 959 cm<sup>–1</sup> using synchrotron radiation from the Canadian Light Source. The\nobserved bands correspond to motions best described as CO\ndeformation out-of-plane (ν<sub>20</sub>) at 399.6 cm<sup>–1</sup>, CO deformation in-plane (ν<sub>16</sub>) at 448.2\ncm<sup>–1</sup>, and the ring deformation (ν<sub>7</sub>) at 685.0 cm<sup>–1</sup>. Infrared ground state combination\ndifferences along with previously reported pure rotational transitions\nwere used to obtain the ground state spectroscopic parameters. Band\ncenters, rotational and centrifugal distortion constants for the ν<sub>7</sub>, ν<sub>16</sub>, and ν<sub>20</sub> vibrational\nexcited states were accurately determined by fitting a total of 10 319\nassigned rovibrational transitions in a global analysis. The two adjacent\ncarbonyl deformation bands, ν<sub>16</sub> and ν<sub>20</sub>, were found to be mutually perturbed through a first-order a-type\nCoriolis interaction which was accounted for in the multiband analysis.\nThe band centers agree within 3% of the ab initio estimates using\nDFT theory.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; both teacher heads agree on what is shown here.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".