phenanthridine+COOH C14H9NO2
A2_14a0a0f3c9 · SMILES O=C(O)c1ccc2ncc3ccccc3c2c1 · InChIKey WIUVVXRGBLHSLG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
52 infrared-active bands (500–3500 cm⁻¹); the strongest at 1205 cm⁻¹ (8.3 µm), 450 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)
72 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 | 54.9 | 2.16 | 80.2 | +25.2 |
| 2 | 67.3 | 0.00 | 92.0 | +24.6 |
| 3 | 107.4 | 0.28 | 117.8 | +10.4 |
| 4 | 129.4 | 1.80 | 138.3 | +8.8 |
| 5 | 155.6 | 0.08 | 166.5 | +10.9 |
| 6 | 244.6 | 0.50 | 254.8 | +10.1 |
| 7 | 258.7 | 0.26 | 267.4 | +8.7 |
| 8 | 279.6 | 0.06 | 291.6 | +12.0 |
| 9 | 319.4 | 1.88 | 323.4 | +4.0 |
| 10 | 420.7 | 3.79 | 431.6 | +10.9 |
| 11 | 428.8 | 0.95 | 432.7 | +3.9 |
| 12 | 442.8 | 2.24 | 450.4 | +7.7 |
| 13 | 447.4 | 0.01 | 452.8 | +5.4 |
| 14 | 507.0 | 10.41 | 516.7 | +9.7 |
| 15 | 512.6 | 6.81 | 519.6 | +7.0 |
| 16 | 551.2 | 5.29 | 556.8 | +5.6 |
| 17 | 559.9 | 18.80 | 571.1 | +11.2 |
| 18 | 594.2 | 6.13 | 612.0 | +17.8 |
| 19 | 603.7 | 56.29 | 612.4 | +8.7 |
| 20 | 637.2 | 5.70 | 641.8 | +4.6 |
| 21 | 642.8 | 52.26 | 673.0 | +30.1 |
| 22 | 711.5 | 27.87 | 719.7 | +8.2 |
| 23 | 733.7 | 21.23 | 746.8 | +13.1 |
| 24 | 741.3 | 4.97 | 750.7 | +9.4 |
| 25 | 763.6 | 10.13 | 772.3 | +8.7 |
| 26 | 768.5 | 90.62 | 777.7 | +9.2 |
| 27 | 779.4 | 3.83 | 795.0 | +15.7 |
| 28 | 810.5 | 3.81 | 822.4 | +11.9 |
| 29 | 868.1 | 7.79 | 878.6 | +10.5 |
| 30 | 887.3 | 3.49 | 901.6 | +14.4 |
| 31 | 892.5 | 1.01 | 902.3 | +9.8 |
| 32 | 904.6 | 9.50 | 914.8 | +10.2 |
| 33 | 937.3 | 4.82 | 956.5 | +19.2 |
| 34 | 949.2 | 1.37 | 974.3 | +25.1 |
| 35 | 974.2 | 9.65 | 999.1 | +24.9 |
| 36 | 991.0 | 0.21 | 1010.9 | +20.0 |
| 37 | 996.5 | 0.03 | 1025.4 | +29.0 |
| 38 | 1042.4 | 11.71 | 1050.1 | +7.7 |
| 39 | 1066.1 | 8.90 | 1071.5 | +5.5 |
| 40 | 1125.8 | 48.47 | 1132.0 | +6.2 |
| 41 | 1143.7 | 37.33 | 1147.3 | +3.6 |
| 42 | 1168.9 | 4.41 | 1169.7 | +0.8 |
| 43 | 1193.8 | 2.64 | 1182.6 | -11.2 |
| 44 | 1204.8 | 449.68 | 1226.7 | +21.9 |
| 45 | 1231.2 | 10.44 | 1239.4 | +8.2 |
| 46 | 1255.3 | 6.66 | 1259.7 | +4.4 |
| 47 | 1277.0 | 20.98 | 1286.5 | +9.5 |
| 48 | 1306.0 | 4.04 | 1306.6 | +0.6 |
| 49 | 1324.5 | 4.82 | 1318.4 | -6.1 |
| 50 | 1378.5 | 17.98 | 1373.8 | -4.7 |
| 51 | 1388.4 | 87.00 | 1378.4 | -10.0 |
| 52 | 1397.8 | 47.79 | 1411.3 | +13.5 |
| 53 | 1437.9 | 25.63 | 1449.4 | +11.5 |
| 54 | 1462.5 | 14.80 | 1477.9 | +15.4 |
| 55 | 1471.3 | 38.74 | 1488.1 | +16.8 |
| 56 | 1497.1 | 1.80 | 1512.2 | +15.1 |
| 57 | 1544.4 | 0.75 | 1568.8 | +24.4 |
| 58 | 1574.4 | 12.85 | 1601.0 | +26.6 |
| 59 | 1619.2 | 11.94 | 1651.8 | +32.7 |
| 60 | 1644.8 | 51.86 | 1679.1 | +34.3 |
| 61 | 1665.9 | 29.71 | 1710.9 | +45.0 |
| 62 | 1676.4 | 17.97 | 1715.7 | +39.3 |
| 63 | 1817.1 | 263.67 | 1851.6 | +34.5 |
| 64 | 3139.0 | 28.50 | 3184.6 | +45.5 |
| 65 | 3184.2 | 4.40 | 3227.1 | +42.8 |
| 66 | 3194.3 | 9.47 | 3237.1 | +42.8 |
| 67 | 3209.1 | 25.75 | 3251.9 | +42.8 |
| 68 | 3216.9 | 2.57 | 3259.4 | +42.5 |
| 69 | 3218.0 | 11.12 | 3261.4 | +43.4 |
| 70 | 3232.4 | 3.30 | 3278.0 | +45.7 |
| 71 | 3237.7 | 3.82 | 3280.3 | +42.7 |
| 72 | 3698.3 | 88.29 | 3738.0 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-10, 2026-09-20 11:51:33 → 2026-09-20 13:32:23, 6049 s, peak 6.28 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