Millimeter-Wave and High-Resolution Infrared Spectroscopy of the Ground and Seven Lowest Fundamental States of 1<i>H</i>-1,2,4-Triazole
Bibliographic record
Abstract
A combined analysis of millimeter-wave (70–700 GHz) and rotationally resolved infrared (400–1200 cm –1 ) spectra of the ground state and seven fundamental vibrational modes of 1 H -1,2,4-triazole is reported. While the lowest-energy vibrationally excited state (ν 18 ) is well-treated using a single-state distorted-rotor Hamiltonian, the second (ν 17 ) and third (ν 16 ) vibrationally excited states are involved in strong c -type Coriolis coupling and require an appropriate two-state Hamiltonian. The oblate nature of 1 H -1,2,4-triazole is sufficiently close to the oblate symmetric-top limit that the analysis requires the use of A-reduced, sextic centrifugally distorted-rotor Hamiltonian models in the I r representation in order to achieve low σ fit values. The coupling between ν 17 (A″) and ν 16 (A″) resulted in many transitions with slightly perturbed frequencies, many highly displaced resonant intrastate transitions, and 165 nominal interstate transitions. Modeling the spectra of ν 17 and ν 16 required three c -axis Coriolis-coupling terms ( F ab, F ab J, and F ab K ) to treat the interaction. Many of the nominal interstate transitions form clearly discernible Q-branch bands, comprising degenerate sets of a - and b -type transitions. The rotational spectra of four higher-energy vibrationally excited states (ν 15, ν 14, ν 13, and ν 12 ), which form a complex polyad involving Coriolis and anharmonic coupling interactions, were analyzed by single-state models, thus producing only effective spectroscopic constants. Inclusion of rotationally resolved infrared transitions enabled the accurate and precise determination of vibrational band origins for the four lowest-energy fundamental states: ν 18 = 542.601 824 3 (28) cm –1, ν 17 = 665.183 128 5 (43) cm –1, ν 16 = 682.256 910 5 (43) cm –1, and ν 15 = 847.557 400 (11) cm –1 .
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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; a candidate call from one teacher head, not a consensus.
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".