phenanthridine+COOH C14H9NO2
A2_159a501353 · SMILES O=C(O)c1ccc2c(cnc3ccccc32)c1 · InChIKey JNRQYABMGPPPIO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1820 cm⁻¹ (5.5 µm), 380 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 | 53.6 | 0.72 | 66.3 | +12.7 |
| 2 | 63.0 | 1.24 | 95.7 | +32.7 |
| 3 | 109.3 | 0.00 | 121.5 | +12.2 |
| 4 | 137.3 | 1.19 | 147.5 | +10.2 |
| 5 | 155.5 | 0.76 | 167.2 | +11.7 |
| 6 | 239.2 | 0.07 | 246.2 | +7.0 |
| 7 | 241.6 | 0.12 | 247.4 | +5.9 |
| 8 | 288.4 | 2.24 | 302.4 | +14.0 |
| 9 | 320.5 | 3.06 | 326.2 | +5.7 |
| 10 | 418.8 | 0.85 | 428.8 | +10.0 |
| 11 | 434.9 | 7.54 | 440.3 | +5.4 |
| 12 | 441.1 | 8.60 | 446.2 | +5.2 |
| 13 | 485.0 | 11.89 | 490.7 | +5.7 |
| 14 | 513.8 | 3.44 | 521.6 | +7.9 |
| 15 | 517.1 | 7.36 | 528.3 | +11.2 |
| 16 | 535.7 | 2.13 | 541.4 | +5.7 |
| 17 | 549.3 | 7.76 | 557.8 | +8.5 |
| 18 | 562.5 | 0.53 | 567.4 | +4.9 |
| 19 | 597.8 | 26.66 | 618.3 | +20.5 |
| 20 | 639.1 | 43.79 | 646.2 | +7.0 |
| 21 | 639.9 | 21.36 | 668.2 | +28.3 |
| 22 | 698.0 | 63.06 | 707.2 | +9.2 |
| 23 | 731.0 | 1.20 | 744.2 | +13.2 |
| 24 | 736.6 | 3.72 | 746.2 | +9.6 |
| 25 | 765.5 | 104.51 | 780.2 | +14.7 |
| 26 | 783.1 | 15.10 | 796.5 | +13.5 |
| 27 | 799.3 | 3.45 | 805.6 | +6.3 |
| 28 | 808.3 | 0.00 | 818.1 | +9.8 |
| 29 | 861.1 | 7.53 | 874.3 | +13.2 |
| 30 | 871.3 | 7.81 | 882.5 | +11.2 |
| 31 | 887.5 | 0.97 | 903.5 | +16.1 |
| 32 | 923.6 | 0.03 | 936.8 | +13.2 |
| 33 | 945.7 | 4.43 | 955.7 | +10.0 |
| 34 | 955.7 | 0.01 | 981.8 | +26.1 |
| 35 | 971.3 | 12.72 | 990.8 | +19.6 |
| 36 | 991.3 | 0.04 | 1021.2 | +29.9 |
| 37 | 996.8 | 0.37 | 1025.0 | +28.2 |
| 38 | 1020.6 | 1.13 | 1028.4 | +7.9 |
| 39 | 1064.1 | 1.86 | 1070.8 | +6.6 |
| 40 | 1116.5 | 94.02 | 1129.9 | +13.5 |
| 41 | 1134.9 | 33.05 | 1138.2 | +3.3 |
| 42 | 1171.3 | 61.57 | 1170.9 | -0.4 |
| 43 | 1187.6 | 36.71 | 1184.5 | -3.1 |
| 44 | 1202.9 | 152.14 | 1206.5 | +3.6 |
| 45 | 1229.3 | 97.33 | 1241.2 | +11.9 |
| 46 | 1269.1 | 1.42 | 1275.6 | +6.5 |
| 47 | 1272.5 | 33.83 | 1283.5 | +11.0 |
| 48 | 1309.8 | 0.32 | 1310.8 | +1.0 |
| 49 | 1328.8 | 4.51 | 1327.9 | -0.9 |
| 50 | 1376.2 | 0.29 | 1371.5 | -4.7 |
| 51 | 1394.1 | 137.65 | 1390.6 | -3.5 |
| 52 | 1409.6 | 43.15 | 1420.5 | +10.9 |
| 53 | 1423.1 | 46.79 | 1438.4 | +15.3 |
| 54 | 1454.9 | 7.23 | 1462.0 | +7.1 |
| 55 | 1472.5 | 0.87 | 1496.0 | +23.5 |
| 56 | 1506.5 | 1.78 | 1520.3 | +13.8 |
| 57 | 1531.8 | 3.30 | 1553.7 | +21.9 |
| 58 | 1582.8 | 12.62 | 1613.3 | +30.5 |
| 59 | 1623.2 | 3.22 | 1658.3 | +35.1 |
| 60 | 1644.8 | 24.96 | 1676.2 | +31.3 |
| 61 | 1664.3 | 47.23 | 1707.5 | +43.2 |
| 62 | 1676.2 | 43.27 | 1719.2 | +43.0 |
| 63 | 1819.6 | 379.84 | 1854.5 | +34.9 |
| 64 | 3141.1 | 25.27 | 3186.1 | +45.0 |
| 65 | 3188.9 | 1.37 | 3231.7 | +42.8 |
| 66 | 3200.5 | 12.52 | 3243.9 | +43.4 |
| 67 | 3209.6 | 7.37 | 3253.4 | +43.8 |
| 68 | 3218.1 | 15.48 | 3261.3 | +43.1 |
| 69 | 3218.8 | 1.74 | 3262.2 | +43.4 |
| 70 | 3221.8 | 14.83 | 3264.7 | +42.9 |
| 71 | 3232.1 | 8.20 | 3274.9 | +42.8 |
| 72 | 3699.2 | 95.18 | 3738.8 | +39.5 |
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-hel1-12, 2026-09-20 22:46:50 → 2026-09-21 00:28:34, 6103 s, peak 6.22 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