fluorene+NO2 C13H9NO2
A2_2e154f6054 · SMILES O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2 · InChIKey CKAGNBSBBQJLCI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1396 cm⁻¹ (7.2 µm), 339 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 | 52.0 | 0.04 | 96.8 | +44.8 |
| 2 | 77.7 | 0.32 | 118.5 | +40.8 |
| 3 | 114.9 | 0.83 | 129.8 | +14.9 |
| 4 | 138.3 | 0.91 | 149.7 | +11.4 |
| 5 | 183.3 | 0.01 | 197.8 | +14.5 |
| 6 | 262.6 | 5.85 | 273.6 | +11.0 |
| 7 | 273.3 | 0.83 | 288.0 | +14.7 |
| 8 | 306.7 | 2.90 | 318.9 | +12.2 |
| 9 | 327.9 | 0.20 | 332.7 | +4.8 |
| 10 | 427.6 | 2.97 | 439.6 | +12.0 |
| 11 | 444.0 | 0.06 | 452.1 | +8.1 |
| 12 | 462.7 | 1.52 | 467.5 | +4.7 |
| 13 | 482.2 | 0.20 | 489.9 | +7.6 |
| 14 | 491.2 | 0.72 | 502.2 | +11.0 |
| 15 | 559.2 | 1.00 | 564.8 | +5.6 |
| 16 | 583.8 | 0.03 | 596.0 | +12.2 |
| 17 | 596.6 | 3.72 | 601.8 | +5.2 |
| 18 | 641.8 | 8.22 | 646.1 | +4.3 |
| 19 | 682.0 | 8.43 | 689.1 | +7.1 |
| 20 | 701.3 | 0.05 | 715.8 | +14.5 |
| 21 | 748.2 | 5.23 | 760.4 | +12.2 |
| 22 | 750.6 | 57.68 | 768.1 | +17.5 |
| 23 | 780.3 | 9.25 | 788.2 | +7.9 |
| 24 | 792.5 | 12.29 | 804.8 | +12.3 |
| 25 | 814.0 | 9.73 | 823.5 | +9.5 |
| 26 | 838.2 | 14.46 | 848.3 | +10.1 |
| 27 | 848.5 | 7.97 | 861.5 | +13.1 |
| 28 | 882.8 | 1.35 | 906.6 | +23.8 |
| 29 | 908.1 | 12.43 | 921.5 | +13.4 |
| 30 | 922.1 | 5.67 | 942.6 | +20.5 |
| 31 | 940.0 | 1.14 | 966.3 | +26.3 |
| 32 | 969.7 | 6.64 | 990.0 | +20.3 |
| 33 | 982.1 | 1.24 | 1004.2 | +22.1 |
| 34 | 987.0 | 0.26 | 1015.8 | +28.9 |
| 35 | 1041.3 | 0.49 | 1048.2 | +7.0 |
| 36 | 1057.0 | 5.15 | 1067.6 | +10.5 |
| 37 | 1108.9 | 33.57 | 1123.4 | +14.5 |
| 38 | 1136.0 | 8.90 | 1145.5 | +9.5 |
| 39 | 1146.3 | 3.42 | 1151.1 | +4.8 |
| 40 | 1169.7 | 0.00 | 1181.5 | +11.8 |
| 41 | 1189.3 | 0.03 | 1186.8 | -2.4 |
| 42 | 1200.7 | 3.20 | 1207.0 | +6.3 |
| 43 | 1212.1 | 9.82 | 1223.2 | +11.1 |
| 44 | 1234.1 | 0.00 | 1241.7 | +7.6 |
| 45 | 1266.0 | 9.84 | 1272.8 | +6.8 |
| 46 | 1302.6 | 0.22 | 1304.0 | +1.4 |
| 47 | 1342.9 | 0.56 | 1336.3 | -6.5 |
| 48 | 1369.3 | 16.97 | 1356.8 | -12.5 |
| 49 | 1395.7 | 339.26 | 1375.7 | -20.1 |
| 50 | 1399.8 | 47.00 | 1442.1 | +42.3 |
| 51 | 1468.1 | 9.76 | 1485.8 | +17.7 |
| 52 | 1476.4 | 7.61 | 1489.1 | +12.7 |
| 53 | 1495.7 | 15.95 | 1509.6 | +13.9 |
| 54 | 1521.2 | 1.48 | 1542.8 | +21.6 |
| 55 | 1525.4 | 10.47 | 1545.7 | +20.3 |
| 56 | 1615.8 | 128.81 | 1642.8 | +27.0 |
| 57 | 1638.8 | 1.95 | 1671.5 | +32.7 |
| 58 | 1650.8 | 49.25 | 1686.8 | +36.0 |
| 59 | 1666.4 | 0.16 | 1705.0 | +38.6 |
| 60 | 1670.7 | 29.03 | 1713.0 | +42.3 |
| 61 | 3038.5 | 10.14 | 3081.3 | +42.8 |
| 62 | 3066.7 | 8.40 | 3121.1 | +54.4 |
| 63 | 3182.1 | 4.52 | 3224.9 | +42.8 |
| 64 | 3188.9 | 2.50 | 3231.7 | +42.7 |
| 65 | 3197.4 | 12.79 | 3239.9 | +42.4 |
| 66 | 3198.8 | 25.07 | 3241.4 | +42.7 |
| 67 | 3211.5 | 27.39 | 3254.0 | +42.4 |
| 68 | 3246.1 | 1.54 | 3288.2 | +42.1 |
| 69 | 3254.3 | 2.34 | 3296.8 | +42.5 |
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-hel1-9, 2026-09-22 15:28:29 → 2026-09-22 17:06:52, 5902 s, peak 5.9 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