azulene+COOH C11H8O2
B_08a663fa31 · SMILES O=C(O)c1cc2cccccc-2c1 · InChIKey USGSIOLMWXWKQP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
33 infrared-active bands (500–3500 cm⁻¹); the strongest at 1193 cm⁻¹ (8.4 µm), 426 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)
57 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 | 62.8 | 1.33 | 92.6 | +29.8 |
| 2 | 83.4 | 0.36 | 100.8 | +17.4 |
| 3 | 137.4 | 1.16 | 148.6 | +11.1 |
| 4 | 175.5 | 0.00 | 185.5 | +10.0 |
| 5 | 227.1 | 0.36 | 239.5 | +12.4 |
| 6 | 319.1 | 3.28 | 320.3 | +1.2 |
| 7 | 333.9 | 2.30 | 332.2 | -1.7 |
| 8 | 355.7 | 2.05 | 361.8 | +6.1 |
| 9 | 434.0 | 0.07 | 421.5 | -12.5 |
| 10 | 456.3 | 2.18 | 446.7 | -9.5 |
| 11 | 467.3 | 4.25 | 465.5 | -1.8 |
| 12 | 557.5 | 52.21 | 567.8 | +10.3 |
| 13 | 565.6 | 6.05 | 582.2 | +16.6 |
| 14 | 597.7 | 0.35 | 616.3 | +18.6 |
| 15 | 654.1 | 53.41 | 630.0 | -24.1 |
| 16 | 664.0 | 71.05 | 674.8 | +10.8 |
| 17 | 728.5 | 0.03 | 687.3 | -41.2 |
| 18 | 733.0 | 5.28 | 730.2 | -2.8 |
| 19 | 753.8 | 6.00 | 742.8 | -10.9 |
| 20 | 762.2 | 2.63 | 765.9 | +3.7 |
| 21 | 777.0 | 97.31 | 793.7 | +16.6 |
| 22 | 806.2 | 0.07 | 824.8 | +18.6 |
| 23 | 864.7 | 16.16 | 884.0 | +19.4 |
| 24 | 886.3 | 0.21 | 904.9 | +18.6 |
| 25 | 902.7 | 7.08 | 905.9 | +3.3 |
| 26 | 942.1 | 2.98 | 941.3 | -0.8 |
| 27 | 983.2 | 3.82 | 953.9 | -29.3 |
| 28 | 987.7 | 5.10 | 992.8 | +5.1 |
| 29 | 1002.4 | 0.01 | 1014.1 | +11.7 |
| 30 | 1011.5 | 0.01 | 1031.3 | +19.8 |
| 31 | 1062.9 | 23.22 | 1042.5 | -20.4 |
| 32 | 1110.1 | 44.82 | 1114.4 | +4.3 |
| 33 | 1158.0 | 60.77 | 1132.0 | -26.0 |
| 34 | 1193.2 | 425.76 | 1214.9 | +21.7 |
| 35 | 1245.5 | 15.05 | 1221.1 | -24.4 |
| 36 | 1256.0 | 1.79 | 1262.9 | +6.9 |
| 37 | 1321.3 | 1.52 | 1306.5 | -14.8 |
| 38 | 1329.5 | 6.69 | 1339.7 | +10.2 |
| 39 | 1337.5 | 2.81 | 1345.3 | +7.8 |
| 40 | 1399.4 | 193.79 | 1421.6 | +22.3 |
| 41 | 1421.3 | 40.34 | 1434.5 | +13.1 |
| 42 | 1448.0 | 8.98 | 1460.5 | +12.5 |
| 43 | 1502.7 | 3.67 | 1509.1 | +6.5 |
| 44 | 1536.4 | 14.00 | 1545.5 | +9.1 |
| 45 | 1548.4 | 47.96 | 1576.5 | +28.0 |
| 46 | 1598.3 | 1.30 | 1623.5 | +25.2 |
| 47 | 1649.2 | 98.23 | 1686.0 | +36.8 |
| 48 | 1658.4 | 2.04 | 1691.5 | +33.2 |
| 49 | 1815.7 | 357.60 | 1852.4 | +36.7 |
| 50 | 3155.0 | 0.43 | 3199.6 | +44.6 |
| 51 | 3157.6 | 11.02 | 3202.7 | +45.0 |
| 52 | 3163.6 | 7.50 | 3208.2 | +44.6 |
| 53 | 3183.2 | 33.42 | 3226.9 | +43.7 |
| 54 | 3191.4 | 29.77 | 3234.6 | +43.2 |
| 55 | 3259.2 | 2.03 | 3300.3 | +41.1 |
| 56 | 3259.9 | 0.17 | 3301.2 | +41.3 |
| 57 | 3695.3 | 79.43 | 3735.2 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 16:39:33 → 2026-09-25 17:34:03, 3270 s, peak 4.17 GB, deck 9e27bf8e9348
- 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