Millimeter-Wave and High-Resolution Infrared Spectroscopyof the Ground and 14 Vibrationally Excited States Lying Below 1300cm<sup>–1</sup> of Pyrazole
Bibliographic record
Abstract
The gas-phase rotational spectrum from 85 to 750 GHz and high-resolution infrared (IR) spectrum (Canadian Light Source) of 1<i>H</i>-pyrazole have been analyzed for the ground and vibrationally excited states lying below 1300 cm<sup>–1</sup>. The analysis benefits from the simultaneous analysis of rotational and high-resolution IR transitions that cover the same approximate ranges of <i>J</i> and <i>K</i>. In total, over 4400 transitions for the ground state have been measured, assigned, and least-squares fit to complete sextic centrifugally distorted-rotor Hamiltonian models. The presented ground-state rotational spectrum provides the foundation for astronomical searches across most of the frequency range covered by modern radiotelescopes. Additionally, the rotational and high-resolution infrared transitions of the 11 lowest-energy fundamental and three lowest-energy combination states have been measured, assigned, and least-squares fit. The four lowest-energy fundamental states (ν<sub>21</sub>, ν<sub>20</sub>, ν<sub>19</sub>, and ν<sub>18</sub>) are sufficiently separated in energy that they can all be well-treated by single-state Hamiltonians across the entire measured spectrum. The next four lowest-energy fundamental states (ν<sub>17</sub>, ν<sub>16</sub>, ν<sub>15</sub>, and ν<sub>14</sub>) form a Coriolis-coupled tetrad of states that are fit to a four-state model with six Coriolis interactions. The remaining vibrationally excited states investigated in this work (ν<sub>13</sub>, ν<sub>12</sub>, ν<sub>11</sub>, ν<sub>21</sub> + ν<sub>20</sub>, ν<sub>21</sub> + ν<sub>19</sub>, and ν<sub>21</sub> + ν<sub>18</sub>) are treated by effective Hamiltonians, owing to their complex anharmonic- and Coriolis-coupling interactions. The experimental spectroscopic constants and vibrational energies are compared to their computed values (CCSD(T)/cc-pCVTZ).
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.027 | 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".