fluorene+COOH C14H10O2
A2_10d7d03408 · SMILES O=C(O)C1c2ccccc2-c2ccccc21 · InChIKey DNVJGJUGFFYUPT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1154 cm⁻¹ (8.7 µm), 251 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)
72 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 | 40.9 | 0.87 | 79.5 | +38.6 |
| 2 | 69.8 | 0.13 | 89.3 | +19.5 |
| 3 | 108.5 | 2.03 | 121.3 | +12.8 |
| 4 | 114.2 | 0.08 | 124.2 | +10.0 |
| 5 | 155.1 | 0.35 | 164.8 | +9.8 |
| 6 | 208.9 | 0.56 | 215.1 | +6.1 |
| 7 | 287.7 | 0.24 | 296.6 | +8.9 |
| 8 | 294.0 | 0.26 | 302.8 | +8.8 |
| 9 | 356.5 | 3.49 | 365.3 | +8.7 |
| 10 | 420.7 | 0.60 | 424.8 | +4.1 |
| 11 | 432.7 | 2.77 | 440.8 | +8.0 |
| 12 | 452.7 | 0.41 | 458.2 | +5.5 |
| 13 | 484.3 | 2.77 | 495.9 | +11.6 |
| 14 | 514.9 | 1.14 | 518.8 | +3.9 |
| 15 | 539.0 | 12.34 | 555.1 | +16.1 |
| 16 | 574.8 | 0.08 | 586.8 | +12.0 |
| 17 | 628.0 | 36.12 | 638.4 | +10.4 |
| 18 | 635.0 | 26.58 | 644.0 | +9.0 |
| 19 | 644.4 | 45.44 | 659.8 | +15.4 |
| 20 | 672.8 | 28.15 | 687.4 | +14.6 |
| 21 | 729.7 | 33.57 | 746.6 | +16.9 |
| 22 | 734.3 | 10.30 | 749.6 | +15.3 |
| 23 | 756.7 | 5.72 | 767.1 | +10.4 |
| 24 | 759.8 | 72.76 | 773.1 | +13.4 |
| 25 | 774.6 | 9.99 | 782.4 | +7.8 |
| 26 | 800.4 | 0.37 | 813.7 | +13.3 |
| 27 | 866.1 | 2.56 | 882.6 | +16.4 |
| 28 | 876.0 | 2.75 | 889.7 | +13.7 |
| 29 | 896.1 | 3.25 | 916.0 | +19.9 |
| 30 | 901.1 | 4.59 | 918.7 | +17.6 |
| 31 | 940.3 | 1.31 | 963.5 | +23.3 |
| 32 | 945.9 | 0.44 | 973.6 | +27.6 |
| 33 | 959.0 | 1.95 | 981.6 | +22.7 |
| 34 | 980.3 | 0.07 | 1012.9 | +32.6 |
| 35 | 984.5 | 0.17 | 1014.5 | +30.0 |
| 36 | 1026.2 | 1.50 | 1034.3 | +8.0 |
| 37 | 1055.7 | 0.83 | 1065.4 | +9.6 |
| 38 | 1062.0 | 3.69 | 1071.6 | +9.6 |
| 39 | 1124.5 | 1.63 | 1132.5 | +8.1 |
| 40 | 1137.2 | 29.43 | 1148.9 | +11.7 |
| 41 | 1153.7 | 251.18 | 1179.1 | +25.4 |
| 42 | 1183.5 | 1.10 | 1183.7 | +0.2 |
| 43 | 1190.6 | 6.55 | 1188.8 | -1.8 |
| 44 | 1197.1 | 0.69 | 1201.3 | +4.2 |
| 45 | 1205.2 | 15.17 | 1218.2 | +13.0 |
| 46 | 1216.5 | 4.98 | 1231.5 | +15.0 |
| 47 | 1261.6 | 1.12 | 1263.5 | +1.9 |
| 48 | 1291.3 | 16.09 | 1310.8 | +19.6 |
| 49 | 1329.9 | 1.76 | 1324.4 | -5.4 |
| 50 | 1333.0 | 0.09 | 1335.1 | +2.1 |
| 51 | 1354.6 | 5.92 | 1345.1 | -9.5 |
| 52 | 1379.5 | 57.48 | 1380.2 | +0.6 |
| 53 | 1396.4 | 0.19 | 1409.4 | +13.0 |
| 54 | 1493.3 | 13.58 | 1507.6 | +14.3 |
| 55 | 1498.8 | 21.45 | 1510.1 | +11.4 |
| 56 | 1526.3 | 5.63 | 1542.5 | +16.2 |
| 57 | 1528.0 | 2.76 | 1553.4 | +25.4 |
| 58 | 1637.6 | 1.64 | 1669.0 | +31.5 |
| 59 | 1642.9 | 0.14 | 1676.9 | +34.1 |
| 60 | 1661.1 | 1.43 | 1700.6 | +39.6 |
| 61 | 1666.5 | 2.27 | 1711.3 | +44.8 |
| 62 | 1852.7 | 237.63 | 1885.4 | +32.8 |
| 63 | 3034.5 | 4.42 | 3087.7 | +53.2 |
| 64 | 3181.7 | 3.42 | 3225.1 | +43.3 |
| 65 | 3183.2 | 0.05 | 3226.2 | +43.0 |
| 66 | 3190.9 | 6.47 | 3234.3 | +43.4 |
| 67 | 3193.7 | 5.00 | 3236.5 | +42.8 |
| 68 | 3200.2 | 26.49 | 3243.2 | +43.0 |
| 69 | 3204.8 | 33.01 | 3247.4 | +42.6 |
| 70 | 3210.5 | 29.00 | 3253.4 | +43.0 |
| 71 | 3214.7 | 18.12 | 3257.7 | +43.0 |
| 72 | 3682.1 | 56.39 | 3722.4 | +40.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-20 05:21:52 → 2026-09-20 07:01:01, 5948 s, peak 6.19 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