fluorene+NH2 C13H11N
A2_1c2781e93a · SMILES Nc1ccc2c(c1)-c1ccccc1C2 · InChIKey FNGCZPANGGUOPU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 659 cm⁻¹ (15.2 µm), 223 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 | 90.4 | 1.49 | 102.8 | +12.3 |
| 2 | 117.6 | 0.62 | 130.4 | +12.8 |
| 3 | 180.7 | 0.59 | 186.0 | +5.3 |
| 4 | 203.7 | 5.24 | 213.8 | +10.1 |
| 5 | 269.7 | 1.95 | 279.2 | +9.6 |
| 6 | 281.9 | 20.10 | 317.7 | +35.7 |
| 7 | 320.1 | 1.89 | 330.6 | +10.5 |
| 8 | 364.8 | 0.77 | 371.8 | +7.0 |
| 9 | 399.4 | 0.16 | 402.7 | +3.3 |
| 10 | 429.1 | 4.39 | 437.1 | +7.9 |
| 11 | 444.6 | 1.67 | 450.9 | +6.3 |
| 12 | 509.0 | 3.88 | 511.1 | +2.1 |
| 13 | 510.4 | 10.02 | 522.0 | +11.6 |
| 14 | 521.2 | 2.10 | 525.5 | +4.3 |
| 15 | 607.0 | 176.59 | 620.9 | +13.9 |
| 16 | 620.7 | 1.79 | 628.3 | +7.6 |
| 17 | 649.0 | 5.30 | 652.7 | +3.8 |
| 18 | 659.0 | 222.95 | 676.2 | +17.2 |
| 19 | 708.4 | 4.43 | 721.7 | +13.3 |
| 20 | 743.7 | 2.62 | 749.6 | +5.9 |
| 21 | 745.6 | 26.34 | 756.1 | +10.5 |
| 22 | 787.2 | 27.75 | 800.2 | +13.0 |
| 23 | 805.7 | 0.68 | 813.5 | +7.7 |
| 24 | 814.8 | 33.99 | 834.2 | +19.4 |
| 25 | 829.7 | 0.80 | 838.1 | +8.4 |
| 26 | 857.2 | 19.17 | 880.7 | +23.5 |
| 27 | 878.3 | 0.22 | 896.0 | +17.7 |
| 28 | 918.7 | 3.77 | 928.2 | +9.5 |
| 29 | 924.9 | 0.10 | 947.5 | +22.6 |
| 30 | 936.4 | 0.33 | 966.5 | +30.1 |
| 31 | 976.2 | 0.91 | 994.7 | +18.5 |
| 32 | 980.7 | 1.97 | 1010.9 | +30.2 |
| 33 | 1037.9 | 0.36 | 1045.0 | +7.2 |
| 34 | 1057.5 | 2.81 | 1063.8 | +6.3 |
| 35 | 1113.9 | 0.03 | 1126.9 | +13.0 |
| 36 | 1125.9 | 1.88 | 1132.9 | +7.0 |
| 37 | 1162.0 | 5.44 | 1161.7 | -0.2 |
| 38 | 1166.0 | 0.01 | 1176.4 | +10.5 |
| 39 | 1188.3 | 0.05 | 1184.0 | -4.3 |
| 40 | 1201.8 | 8.07 | 1207.4 | +5.7 |
| 41 | 1214.4 | 3.45 | 1224.2 | +9.8 |
| 42 | 1232.8 | 7.19 | 1236.9 | +4.2 |
| 43 | 1254.5 | 15.80 | 1263.6 | +9.0 |
| 44 | 1282.4 | 20.25 | 1286.4 | +4.0 |
| 45 | 1342.2 | 1.14 | 1330.1 | -12.1 |
| 46 | 1348.3 | 19.68 | 1339.6 | -8.7 |
| 47 | 1366.7 | 24.98 | 1359.2 | -7.5 |
| 48 | 1399.1 | 19.76 | 1391.4 | -7.7 |
| 49 | 1485.5 | 6.83 | 1495.6 | +10.1 |
| 50 | 1493.2 | 7.24 | 1505.6 | +12.4 |
| 51 | 1502.5 | 21.11 | 1516.8 | +14.3 |
| 52 | 1526.0 | 2.29 | 1550.5 | +24.5 |
| 53 | 1543.2 | 61.90 | 1562.1 | +19.0 |
| 54 | 1636.2 | 15.78 | 1667.2 | +31.0 |
| 55 | 1638.8 | 1.54 | 1672.7 | +33.9 |
| 56 | 1664.8 | 1.34 | 1703.7 | +38.9 |
| 57 | 1673.9 | 53.91 | 1708.7 | +34.7 |
| 58 | 1695.3 | 129.45 | 1723.2 | +27.9 |
| 59 | 3028.0 | 25.49 | 3072.2 | +44.2 |
| 60 | 3053.3 | 16.30 | 3109.2 | +55.9 |
| 61 | 3170.7 | 9.84 | 3214.7 | +44.0 |
| 62 | 3173.2 | 15.21 | 3217.7 | +44.5 |
| 63 | 3175.4 | 10.35 | 3218.7 | +43.3 |
| 64 | 3182.1 | 1.24 | 3225.4 | +43.3 |
| 65 | 3188.9 | 35.63 | 3233.0 | +44.1 |
| 66 | 3193.0 | 35.41 | 3236.4 | +43.5 |
| 67 | 3205.6 | 33.15 | 3248.4 | +42.8 |
| 68 | 3543.0 | 10.29 | 3591.6 | +48.6 |
| 69 | 3640.5 | 6.77 | 3690.6 | +50.0 |
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-hel1-12, 2026-09-21 03:26:01 → 2026-09-21 04:33:44, 4062 s, peak 5.06 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