phenazine+COOH C13H8N2O2
A2_215e004a51 · SMILES O=C(O)c1cccc2nc3ccccc3nc12 · InChIKey JGCSKOVQDXEQHI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1802 cm⁻¹ (5.6 µm), 338 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 22.9 | 1.56 | 75.3 | +52.3 |
| 2 | 65.6 | 0.07 | 83.7 | +18.1 |
| 3 | 98.3 | 3.06 | 112.1 | +13.8 |
| 4 | 141.5 | 0.20 | 149.1 | +7.6 |
| 5 | 164.6 | 0.63 | 175.9 | +11.3 |
| 6 | 248.2 | 0.70 | 263.8 | +15.6 |
| 7 | 277.8 | 4.48 | 285.0 | +7.2 |
| 8 | 287.8 | 0.28 | 294.4 | +6.6 |
| 9 | 348.2 | 1.39 | 355.7 | +7.4 |
| 10 | 369.7 | 4.25 | 374.1 | +4.4 |
| 11 | 412.1 | 1.38 | 424.4 | +12.3 |
| 12 | 449.2 | 5.27 | 455.3 | +6.1 |
| 13 | 494.6 | 0.23 | 505.8 | +11.3 |
| 14 | 501.6 | 5.30 | 513.4 | +11.8 |
| 15 | 514.4 | 2.29 | 526.4 | +12.0 |
| 16 | 537.5 | 2.05 | 545.1 | +7.5 |
| 17 | 561.1 | 11.64 | 571.9 | +10.8 |
| 18 | 591.9 | 8.60 | 607.8 | +15.9 |
| 19 | 616.9 | 15.38 | 619.0 | +2.2 |
| 20 | 635.3 | 21.89 | 643.0 | +7.7 |
| 21 | 654.1 | 51.48 | 680.4 | +26.3 |
| 22 | 675.7 | 19.84 | 689.2 | +13.4 |
| 23 | 718.6 | 23.09 | 728.6 | +9.9 |
| 24 | 761.7 | 3.94 | 777.1 | +15.4 |
| 25 | 776.4 | 143.08 | 787.3 | +10.9 |
| 26 | 788.3 | 2.62 | 800.5 | +12.2 |
| 27 | 798.8 | 6.36 | 804.9 | +6.1 |
| 28 | 805.0 | 1.17 | 819.5 | +14.5 |
| 29 | 857.1 | 4.91 | 874.8 | +17.8 |
| 30 | 874.5 | 16.70 | 877.2 | +2.7 |
| 31 | 890.3 | 0.11 | 906.4 | +16.1 |
| 32 | 932.3 | 0.27 | 938.3 | +6.0 |
| 33 | 968.3 | 0.46 | 987.8 | +19.5 |
| 34 | 979.3 | 0.72 | 1007.3 | +28.0 |
| 35 | 1003.7 | 1.55 | 1016.1 | +12.4 |
| 36 | 1006.1 | 0.01 | 1030.7 | +24.6 |
| 37 | 1008.7 | 3.61 | 1031.4 | +22.7 |
| 38 | 1028.6 | 3.49 | 1038.8 | +10.2 |
| 39 | 1085.1 | 26.33 | 1089.4 | +4.4 |
| 40 | 1157.2 | 26.74 | 1114.2 | -43.0 |
| 41 | 1166.9 | 6.48 | 1163.1 | -3.8 |
| 42 | 1177.8 | 53.59 | 1182.3 | +4.5 |
| 43 | 1201.4 | 83.13 | 1206.5 | +5.2 |
| 44 | 1237.4 | 94.33 | 1228.0 | -9.5 |
| 45 | 1265.9 | 3.09 | 1263.3 | -2.7 |
| 46 | 1282.1 | 22.26 | 1292.6 | +10.4 |
| 47 | 1316.4 | 2.93 | 1327.5 | +11.2 |
| 48 | 1342.9 | 3.85 | 1359.7 | +16.8 |
| 49 | 1377.9 | 15.71 | 1389.8 | +11.9 |
| 50 | 1405.0 | 57.23 | 1417.9 | +13.0 |
| 51 | 1427.3 | 14.30 | 1447.7 | +20.4 |
| 52 | 1441.3 | 25.73 | 1463.8 | +22.4 |
| 53 | 1466.5 | 17.16 | 1481.7 | +15.2 |
| 54 | 1517.8 | 0.99 | 1541.3 | +23.5 |
| 55 | 1525.0 | 0.52 | 1545.0 | +19.9 |
| 56 | 1577.3 | 60.15 | 1611.8 | +34.5 |
| 57 | 1582.9 | 0.05 | 1631.0 | +48.0 |
| 58 | 1605.7 | 22.66 | 1642.3 | +36.6 |
| 59 | 1655.2 | 4.63 | 1690.8 | +35.5 |
| 60 | 1684.3 | 1.02 | 1719.1 | +34.8 |
| 61 | 1801.6 | 338.35 | 1836.0 | +34.4 |
| 62 | 3191.8 | 4.14 | 3234.2 | +42.4 |
| 63 | 3202.5 | 5.70 | 3244.7 | +42.3 |
| 64 | 3204.2 | 10.59 | 3246.7 | +42.5 |
| 65 | 3219.0 | 12.32 | 3262.1 | +43.0 |
| 66 | 3221.2 | 9.21 | 3264.3 | +43.1 |
| 67 | 3223.0 | 17.67 | 3265.7 | +42.7 |
| 68 | 3229.3 | 4.60 | 3272.5 | +43.2 |
| 69 | 3675.1 | 57.52 | 3716.3 | +41.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 2 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-21 22:45:45 → 2026-09-22 00:31:52, 6366 s, peak 6.33 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest