acridine+NO2 C13H8N2O2
A2_10374ec43c · SMILES O=[N+]([O-])c1cccc2nc3ccccc3cc12 · InChIKey DEEULBIVHZVMHX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1380 cm⁻¹ (7.2 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 | 42.8 | 0.28 | 88.9 | +46.1 |
| 2 | 68.3 | 2.10 | 108.6 | +40.3 |
| 3 | 96.7 | 2.16 | 121.3 | +24.6 |
| 4 | 167.3 | 2.93 | 177.7 | +10.4 |
| 5 | 174.5 | 1.43 | 185.2 | +10.7 |
| 6 | 247.8 | 0.22 | 264.1 | +16.3 |
| 7 | 282.6 | 0.86 | 288.8 | +6.2 |
| 8 | 290.2 | 1.61 | 300.4 | +10.2 |
| 9 | 363.0 | 0.59 | 375.6 | +12.5 |
| 10 | 380.9 | 1.43 | 385.4 | +4.5 |
| 11 | 404.8 | 1.69 | 416.9 | +12.0 |
| 12 | 437.0 | 3.33 | 445.8 | +8.8 |
| 13 | 483.6 | 2.39 | 493.7 | +10.1 |
| 14 | 507.0 | 0.57 | 518.7 | +11.7 |
| 15 | 516.7 | 1.17 | 527.2 | +10.5 |
| 16 | 545.0 | 0.96 | 551.3 | +6.4 |
| 17 | 569.9 | 1.61 | 579.6 | +9.7 |
| 18 | 600.4 | 0.58 | 612.8 | +12.4 |
| 19 | 627.1 | 7.89 | 630.5 | +3.4 |
| 20 | 665.4 | 3.39 | 671.1 | +5.7 |
| 21 | 679.3 | 5.61 | 685.5 | +6.2 |
| 22 | 747.4 | 0.45 | 757.0 | +9.6 |
| 23 | 749.2 | 52.52 | 769.8 | +20.5 |
| 24 | 772.4 | 16.56 | 784.1 | +11.7 |
| 25 | 781.1 | 10.84 | 792.1 | +11.0 |
| 26 | 796.3 | 3.82 | 812.0 | +15.7 |
| 27 | 831.3 | 19.07 | 840.9 | +9.6 |
| 28 | 846.0 | 20.07 | 862.1 | +16.1 |
| 29 | 879.1 | 12.54 | 889.4 | +10.2 |
| 30 | 882.2 | 4.83 | 900.5 | +18.3 |
| 31 | 930.0 | 2.55 | 936.0 | +6.1 |
| 32 | 945.2 | 16.56 | 967.2 | +22.0 |
| 33 | 962.0 | 1.03 | 981.0 | +19.0 |
| 34 | 977.2 | 5.03 | 1007.5 | +30.3 |
| 35 | 994.8 | 14.90 | 1011.0 | +16.2 |
| 36 | 1004.8 | 0.11 | 1030.1 | +25.3 |
| 37 | 1005.0 | 1.10 | 1034.5 | +29.5 |
| 38 | 1034.1 | 1.14 | 1045.9 | +11.8 |
| 39 | 1098.7 | 3.28 | 1101.7 | +3.0 |
| 40 | 1152.9 | 1.89 | 1136.8 | -16.1 |
| 41 | 1176.0 | 5.01 | 1166.5 | -9.5 |
| 42 | 1185.8 | 18.14 | 1192.8 | +7.0 |
| 43 | 1194.9 | 7.99 | 1200.7 | +5.7 |
| 44 | 1237.5 | 8.18 | 1227.9 | -9.6 |
| 45 | 1273.2 | 1.33 | 1285.3 | +12.1 |
| 46 | 1310.6 | 7.02 | 1319.9 | +9.3 |
| 47 | 1341.3 | 10.70 | 1328.9 | -12.4 |
| 48 | 1353.5 | 24.62 | 1358.9 | +5.3 |
| 49 | 1380.3 | 338.46 | 1406.4 | +26.1 |
| 50 | 1397.7 | 34.08 | 1432.2 | +34.5 |
| 51 | 1421.9 | 13.06 | 1433.5 | +11.6 |
| 52 | 1440.2 | 27.98 | 1458.8 | +18.6 |
| 53 | 1473.6 | 0.54 | 1488.5 | +14.9 |
| 54 | 1507.7 | 2.06 | 1527.5 | +19.8 |
| 55 | 1525.0 | 8.29 | 1547.3 | +22.3 |
| 56 | 1573.3 | 75.06 | 1607.3 | +34.1 |
| 57 | 1599.9 | 4.71 | 1632.0 | +32.2 |
| 58 | 1614.8 | 61.18 | 1640.0 | +25.3 |
| 59 | 1631.9 | 94.68 | 1664.5 | +32.6 |
| 60 | 1671.0 | 4.09 | 1716.5 | +45.6 |
| 61 | 1689.9 | 17.83 | 1724.9 | +35.0 |
| 62 | 3187.0 | 0.30 | 3229.8 | +42.8 |
| 63 | 3196.1 | 10.41 | 3238.9 | +42.8 |
| 64 | 3209.5 | 7.20 | 3251.5 | +42.0 |
| 65 | 3210.2 | 22.00 | 3252.6 | +42.3 |
| 66 | 3222.7 | 15.36 | 3265.5 | +42.8 |
| 67 | 3228.6 | 8.70 | 3270.7 | +42.1 |
| 68 | 3252.9 | 1.51 | 3295.6 | +42.7 |
| 69 | 3266.7 | 3.41 | 3311.3 | +44.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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 17:25:27 → 2026-09-20 19:05:02, 5975 s, peak 6.08 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