fluorene+F C13H9F
A2_210c322595 · SMILES Fc1ccc2c(c1)Cc1ccccc1-2 · InChIKey SAKIZQTUUCRVJG-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 1300 cm⁻¹ (7.7 µm), 64 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)
63 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 | 77.1 | 0.01 | 89.6 | +12.5 |
| 2 | 136.3 | 0.09 | 148.8 | +12.5 |
| 3 | 189.6 | 0.02 | 195.6 | +6.0 |
| 4 | 215.1 | 0.29 | 225.4 | +10.3 |
| 5 | 245.4 | 5.83 | 264.9 | +19.5 |
| 6 | 344.6 | 1.55 | 347.8 | +3.2 |
| 7 | 354.2 | 0.20 | 366.1 | +11.9 |
| 8 | 411.1 | 2.99 | 415.8 | +4.7 |
| 9 | 435.0 | 4.33 | 447.1 | +12.1 |
| 10 | 444.2 | 0.01 | 452.4 | +8.3 |
| 11 | 516.4 | 0.00 | 521.2 | +4.8 |
| 12 | 517.7 | 0.51 | 530.4 | +12.7 |
| 13 | 553.2 | 4.93 | 557.4 | +4.2 |
| 14 | 583.6 | 14.58 | 587.1 | +3.6 |
| 15 | 592.0 | 0.55 | 604.0 | +12.0 |
| 16 | 658.3 | 0.85 | 662.1 | +3.9 |
| 17 | 703.2 | 0.02 | 720.7 | +17.5 |
| 18 | 726.2 | 2.30 | 732.5 | +6.3 |
| 19 | 745.7 | 19.41 | 759.7 | +14.0 |
| 20 | 775.8 | 2.75 | 782.0 | +6.2 |
| 21 | 782.2 | 41.12 | 796.3 | +14.1 |
| 22 | 835.7 | 16.92 | 847.2 | +11.5 |
| 23 | 839.3 | 0.17 | 851.5 | +12.2 |
| 24 | 870.1 | 13.58 | 882.8 | +12.6 |
| 25 | 879.4 | 1.38 | 902.5 | +23.2 |
| 26 | 932.0 | 0.06 | 959.3 | +27.3 |
| 27 | 939.0 | 0.22 | 968.0 | +29.0 |
| 28 | 958.8 | 18.66 | 969.2 | +10.4 |
| 29 | 975.2 | 3.24 | 993.5 | +18.3 |
| 30 | 980.6 | 0.55 | 1012.3 | +31.7 |
| 31 | 1025.6 | 0.80 | 1033.6 | +8.0 |
| 32 | 1057.3 | 2.90 | 1067.8 | +10.5 |
| 33 | 1121.0 | 10.05 | 1126.2 | +5.3 |
| 34 | 1136.1 | 9.60 | 1143.1 | +7.1 |
| 35 | 1160.8 | 9.67 | 1162.7 | +1.9 |
| 36 | 1169.0 | 0.01 | 1186.1 | +17.1 |
| 37 | 1190.5 | 1.23 | 1191.3 | +0.8 |
| 38 | 1207.9 | 2.26 | 1219.1 | +11.2 |
| 39 | 1229.2 | 0.10 | 1236.4 | +7.2 |
| 40 | 1243.2 | 17.48 | 1248.1 | +4.8 |
| 41 | 1299.7 | 63.83 | 1301.5 | +1.8 |
| 42 | 1311.4 | 17.63 | 1316.0 | +4.5 |
| 43 | 1338.8 | 3.11 | 1321.3 | -17.5 |
| 44 | 1357.7 | 20.52 | 1354.7 | -3.0 |
| 45 | 1391.0 | 3.36 | 1379.7 | -11.3 |
| 46 | 1473.3 | 13.12 | 1489.1 | +15.9 |
| 47 | 1480.4 | 5.56 | 1495.2 | +14.8 |
| 48 | 1506.2 | 60.20 | 1520.4 | +14.2 |
| 49 | 1518.8 | 14.68 | 1536.3 | +17.5 |
| 50 | 1534.3 | 51.60 | 1559.3 | +24.9 |
| 51 | 1638.3 | 2.74 | 1670.2 | +31.9 |
| 52 | 1644.7 | 20.73 | 1678.7 | +34.0 |
| 53 | 1666.1 | 6.03 | 1706.3 | +40.2 |
| 54 | 1670.9 | 32.68 | 1714.5 | +43.6 |
| 55 | 3037.8 | 14.92 | 3081.0 | +43.1 |
| 56 | 3065.3 | 11.30 | 3120.1 | +54.8 |
| 57 | 3177.6 | 6.09 | 3220.9 | +43.3 |
| 58 | 3183.0 | 3.71 | 3226.5 | +43.5 |
| 59 | 3193.7 | 7.15 | 3237.4 | +43.7 |
| 60 | 3195.9 | 29.61 | 3238.4 | +42.5 |
| 61 | 3207.7 | 36.52 | 3250.2 | +42.6 |
| 62 | 3211.3 | 4.60 | 3253.7 | +42.3 |
| 63 | 3223.7 | 8.20 | 3265.7 | +42.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-10, 2026-09-21 04:19:06 → 2026-09-21 05:20:06, 3659 s, peak 4.77 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