fluorene+OCH3 C14H12O
A2_1543119d9d · SMILES COC1c2ccccc2-c2ccccc21 · InChIKey JGLHXBNHKQAROV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1152 cm⁻¹ (8.7 µm), 117 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)
75 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 | 51.2 | 0.92 | 76.0 | +24.8 |
| 2 | 98.6 | 2.16 | 112.3 | +13.7 |
| 3 | 117.3 | 1.70 | 131.2 | +13.9 |
| 4 | 125.0 | 0.31 | 136.1 | +11.0 |
| 5 | 190.5 | 0.72 | 197.8 | +7.3 |
| 6 | 205.3 | 0.85 | 210.7 | +5.4 |
| 7 | 239.8 | 2.45 | 239.3 | -0.5 |
| 8 | 303.8 | 0.42 | 313.4 | +9.6 |
| 9 | 348.5 | 0.96 | 355.5 | +7.0 |
| 10 | 372.0 | 1.42 | 379.6 | +7.6 |
| 11 | 416.4 | 0.16 | 421.1 | +4.6 |
| 12 | 439.3 | 2.45 | 448.4 | +9.2 |
| 13 | 455.9 | 0.03 | 460.6 | +4.7 |
| 14 | 516.4 | 0.13 | 521.0 | +4.6 |
| 15 | 536.2 | 0.42 | 547.2 | +11.1 |
| 16 | 573.7 | 0.04 | 584.7 | +11.0 |
| 17 | 622.3 | 1.08 | 629.1 | +6.8 |
| 18 | 638.7 | 7.98 | 642.6 | +3.8 |
| 19 | 674.6 | 3.41 | 682.0 | +7.4 |
| 20 | 735.3 | 0.45 | 748.7 | +13.4 |
| 21 | 755.8 | 8.66 | 764.8 | +9.0 |
| 22 | 759.1 | 70.35 | 771.6 | +12.6 |
| 23 | 774.5 | 20.71 | 784.8 | +10.3 |
| 24 | 799.5 | 0.32 | 812.5 | +13.0 |
| 25 | 860.1 | 4.18 | 873.7 | +13.6 |
| 26 | 875.2 | 0.72 | 890.2 | +15.0 |
| 27 | 894.4 | 1.77 | 914.4 | +19.9 |
| 28 | 899.9 | 0.50 | 916.9 | +17.0 |
| 29 | 941.8 | 0.12 | 969.8 | +28.0 |
| 30 | 943.5 | 4.32 | 971.8 | +28.3 |
| 31 | 979.6 | 0.01 | 1008.9 | +29.3 |
| 32 | 981.8 | 0.29 | 1013.9 | +32.1 |
| 33 | 993.4 | 23.05 | 1016.1 | +22.7 |
| 34 | 1026.7 | 1.67 | 1035.2 | +8.5 |
| 35 | 1054.9 | 0.89 | 1065.2 | +10.3 |
| 36 | 1062.2 | 2.02 | 1070.5 | +8.4 |
| 37 | 1118.1 | 30.17 | 1128.1 | +10.0 |
| 38 | 1136.2 | 0.83 | 1145.7 | +9.6 |
| 39 | 1151.6 | 116.59 | 1175.1 | +23.5 |
| 40 | 1183.8 | 3.04 | 1182.8 | -1.0 |
| 41 | 1188.2 | 0.64 | 1188.1 | -0.2 |
| 42 | 1191.4 | 4.07 | 1189.0 | -2.4 |
| 43 | 1200.7 | 1.41 | 1210.4 | +9.7 |
| 44 | 1210.1 | 14.36 | 1219.1 | +9.0 |
| 45 | 1224.5 | 52.96 | 1243.5 | +19.0 |
| 46 | 1240.4 | 0.85 | 1245.8 | +5.4 |
| 47 | 1262.3 | 0.66 | 1266.1 | +3.8 |
| 48 | 1328.9 | 0.30 | 1318.9 | -10.0 |
| 49 | 1338.3 | 2.50 | 1335.4 | -2.9 |
| 50 | 1357.2 | 16.52 | 1356.6 | -0.6 |
| 51 | 1368.9 | 42.68 | 1375.2 | +6.3 |
| 52 | 1402.9 | 1.26 | 1392.4 | -10.5 |
| 53 | 1493.5 | 3.57 | 1503.3 | +9.7 |
| 54 | 1496.5 | 7.57 | 1508.8 | +12.3 |
| 55 | 1500.2 | 24.65 | 1511.2 | +10.9 |
| 56 | 1517.1 | 4.52 | 1524.0 | +6.9 |
| 57 | 1525.1 | 3.91 | 1541.7 | +16.6 |
| 58 | 1529.0 | 1.04 | 1547.9 | +18.9 |
| 59 | 1542.2 | 9.86 | 1554.2 | +12.0 |
| 60 | 1639.2 | 1.04 | 1670.7 | +31.4 |
| 61 | 1646.6 | 1.13 | 1680.3 | +33.7 |
| 62 | 1662.3 | 3.79 | 1703.5 | +41.2 |
| 63 | 1667.7 | 7.37 | 1710.3 | +42.6 |
| 64 | 2960.3 | 37.85 | 3014.5 | +54.2 |
| 65 | 2995.1 | 69.90 | 3033.4 | +38.3 |
| 66 | 3057.8 | 50.69 | 3106.3 | +48.5 |
| 67 | 3130.9 | 36.54 | 3175.2 | +44.3 |
| 68 | 3180.0 | 3.69 | 3223.5 | +43.5 |
| 69 | 3181.2 | 0.27 | 3224.3 | +43.0 |
| 70 | 3189.4 | 7.70 | 3232.9 | +43.6 |
| 71 | 3191.6 | 0.44 | 3234.6 | +43.0 |
| 72 | 3199.4 | 3.51 | 3242.3 | +43.0 |
| 73 | 3200.3 | 60.89 | 3243.6 | +43.3 |
| 74 | 3209.2 | 59.57 | 3252.3 | +43.1 |
| 75 | 3210.9 | 2.78 | 3253.8 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 21:21:55 → 2026-09-20 22:46:50, 5094 s, peak 5.87 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