phenanthridine+CHO C14H9NO
A2_1eeb0a54f6 · SMILES O=Cc1ccc2c(cnc3ccccc32)c1 · InChIKey YWHHQWOPTUNINV-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 1797 cm⁻¹ (5.6 µm), 337 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 | 58.9 | 0.94 | 70.5 | +11.6 |
| 2 | 99.0 | 2.70 | 118.1 | +19.2 |
| 3 | 125.3 | 6.08 | 146.8 | +21.5 |
| 4 | 146.3 | 4.72 | 154.6 | +8.3 |
| 5 | 216.6 | 0.77 | 235.1 | +18.5 |
| 6 | 241.2 | 0.58 | 247.8 | +6.6 |
| 7 | 274.7 | 8.60 | 281.6 | +6.9 |
| 8 | 317.1 | 2.76 | 327.9 | +10.8 |
| 9 | 325.0 | 0.45 | 328.4 | +3.4 |
| 10 | 423.3 | 3.17 | 433.7 | +10.4 |
| 11 | 444.3 | 3.89 | 451.3 | +7.0 |
| 12 | 458.7 | 6.41 | 463.0 | +4.3 |
| 13 | 507.1 | 0.84 | 512.1 | +5.0 |
| 14 | 530.1 | 0.37 | 537.8 | +7.8 |
| 15 | 533.8 | 1.12 | 540.5 | +6.7 |
| 16 | 556.8 | 1.17 | 563.1 | +6.3 |
| 17 | 562.6 | 0.33 | 566.1 | +3.6 |
| 18 | 626.5 | 0.17 | 638.8 | +12.3 |
| 19 | 648.0 | 0.82 | 652.5 | +4.5 |
| 20 | 721.3 | 18.43 | 728.5 | +7.2 |
| 21 | 734.0 | 5.87 | 747.8 | +13.9 |
| 22 | 765.2 | 43.65 | 770.4 | +5.2 |
| 23 | 781.3 | 50.19 | 791.6 | +10.3 |
| 24 | 802.9 | 4.81 | 813.3 | +10.4 |
| 25 | 810.2 | 12.39 | 818.2 | +7.9 |
| 26 | 852.3 | 17.60 | 865.6 | +13.3 |
| 27 | 873.4 | 7.85 | 885.0 | +11.6 |
| 28 | 887.5 | 1.30 | 904.7 | +17.2 |
| 29 | 906.6 | 0.43 | 918.7 | +12.1 |
| 30 | 955.0 | 0.71 | 968.1 | +13.1 |
| 31 | 958.0 | 10.41 | 975.8 | +17.9 |
| 32 | 966.1 | 11.52 | 988.6 | +22.5 |
| 33 | 988.9 | 0.08 | 1017.0 | +28.1 |
| 34 | 997.5 | 0.20 | 1024.0 | +26.5 |
| 35 | 1019.3 | 1.63 | 1027.2 | +7.9 |
| 36 | 1031.9 | 0.42 | 1054.3 | +22.4 |
| 37 | 1064.0 | 1.98 | 1069.8 | +5.8 |
| 38 | 1132.2 | 6.01 | 1134.9 | +2.6 |
| 39 | 1166.3 | 33.88 | 1165.5 | -0.8 |
| 40 | 1186.0 | 13.03 | 1176.9 | -9.1 |
| 41 | 1198.8 | 39.59 | 1198.8 | -0.0 |
| 42 | 1232.7 | 39.89 | 1234.5 | +1.7 |
| 43 | 1269.7 | 10.63 | 1276.3 | +6.7 |
| 44 | 1283.4 | 32.57 | 1287.1 | +3.6 |
| 45 | 1311.0 | 8.43 | 1311.7 | +0.7 |
| 46 | 1337.0 | 12.47 | 1337.3 | +0.3 |
| 47 | 1375.1 | 2.06 | 1371.7 | -3.4 |
| 48 | 1397.5 | 16.31 | 1389.6 | -7.9 |
| 49 | 1418.0 | 24.31 | 1430.9 | +12.9 |
| 50 | 1443.5 | 2.27 | 1448.4 | +4.9 |
| 51 | 1456.0 | 7.37 | 1464.2 | +8.2 |
| 52 | 1477.8 | 0.66 | 1498.8 | +21.0 |
| 53 | 1506.3 | 0.70 | 1519.1 | +12.8 |
| 54 | 1531.5 | 5.18 | 1553.8 | +22.3 |
| 55 | 1579.5 | 15.28 | 1609.8 | +30.3 |
| 56 | 1622.8 | 3.23 | 1657.3 | +34.5 |
| 57 | 1644.6 | 35.20 | 1676.7 | +32.0 |
| 58 | 1664.3 | 71.40 | 1707.3 | +43.1 |
| 59 | 1675.6 | 59.32 | 1717.3 | +41.7 |
| 60 | 1797.3 | 337.17 | 1832.3 | +35.0 |
| 61 | 2913.1 | 152.72 | 2963.7 | +50.6 |
| 62 | 3140.3 | 24.27 | 3185.3 | +44.9 |
| 63 | 3173.3 | 12.29 | 3216.8 | +43.5 |
| 64 | 3189.8 | 1.34 | 3232.4 | +42.6 |
| 65 | 3201.1 | 10.57 | 3244.5 | +43.4 |
| 66 | 3208.8 | 6.80 | 3251.8 | +43.1 |
| 67 | 3216.3 | 10.43 | 3259.9 | +43.6 |
| 68 | 3222.6 | 14.28 | 3265.2 | +42.6 |
| 69 | 3226.9 | 14.29 | 3270.5 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-11, 2026-09-21 15:38:32 → 2026-09-21 17:15:25, 5812 s, peak 5.95 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