azulene+COOH C11H8O2
B_1173965032 · SMILES O=C(O)c1ccc2cccccc1-2 · InChIKey HGLFWLLFPGIKOT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1797 cm⁻¹ (5.6 µm), 522 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 | 55.4 | 0.71 | 92.3 | +36.8 |
| 2 | 87.9 | 0.03 | 101.4 | +13.4 |
| 3 | 173.6 | 0.13 | 182.9 | +9.4 |
| 4 | 176.1 | 0.71 | 192.3 | +16.2 |
| 5 | 222.0 | 0.97 | 233.7 | +11.7 |
| 6 | 317.3 | 4.96 | 322.3 | +5.0 |
| 7 | 328.7 | 5.83 | 329.6 | +0.9 |
| 8 | 375.7 | 1.89 | 374.7 | -1.0 |
| 9 | 405.2 | 2.92 | 406.1 | +0.9 |
| 10 | 428.3 | 1.00 | 437.9 | +9.6 |
| 11 | 510.4 | 0.07 | 503.8 | -6.6 |
| 12 | 545.2 | 23.00 | 538.0 | -7.2 |
| 13 | 561.2 | 20.59 | 586.5 | +25.3 |
| 14 | 598.2 | 31.30 | 618.3 | +20.1 |
| 15 | 625.5 | 51.37 | 658.4 | +32.8 |
| 16 | 686.0 | 42.88 | 681.5 | -4.5 |
| 17 | 705.0 | 5.80 | 707.4 | +2.3 |
| 18 | 741.8 | 1.54 | 745.4 | +3.6 |
| 19 | 750.8 | 1.53 | 764.2 | +13.4 |
| 20 | 777.3 | 83.16 | 769.3 | -8.0 |
| 21 | 792.0 | 5.40 | 795.8 | +3.8 |
| 22 | 805.3 | 22.56 | 819.8 | +14.5 |
| 23 | 890.0 | 1.57 | 894.4 | +4.4 |
| 24 | 894.0 | 8.35 | 904.2 | +10.2 |
| 25 | 957.7 | 1.43 | 964.9 | +7.1 |
| 26 | 973.4 | 6.31 | 989.0 | +15.5 |
| 27 | 986.3 | 2.06 | 991.8 | +5.6 |
| 28 | 988.1 | 4.55 | 997.6 | +9.4 |
| 29 | 1009.7 | 0.01 | 1010.2 | +0.5 |
| 30 | 1022.9 | 0.31 | 1034.2 | +11.4 |
| 31 | 1078.1 | 1.59 | 1050.3 | -27.8 |
| 32 | 1082.9 | 23.65 | 1087.5 | +4.6 |
| 33 | 1134.9 | 238.39 | 1153.9 | +19.0 |
| 34 | 1206.8 | 34.44 | 1181.2 | -25.6 |
| 35 | 1247.5 | 121.09 | 1254.0 | +6.5 |
| 36 | 1261.5 | 2.40 | 1270.3 | +8.8 |
| 37 | 1312.9 | 4.62 | 1325.3 | +12.3 |
| 38 | 1335.5 | 35.21 | 1331.0 | -4.6 |
| 39 | 1349.1 | 0.43 | 1343.2 | -6.0 |
| 40 | 1402.5 | 35.05 | 1413.8 | +11.3 |
| 41 | 1444.4 | 154.61 | 1455.4 | +11.1 |
| 42 | 1462.2 | 80.32 | 1476.8 | +14.6 |
| 43 | 1489.5 | 5.77 | 1501.9 | +12.4 |
| 44 | 1512.7 | 58.29 | 1530.1 | +17.4 |
| 45 | 1563.1 | 41.59 | 1578.6 | +15.5 |
| 46 | 1595.0 | 8.13 | 1619.5 | +24.5 |
| 47 | 1646.4 | 26.03 | 1685.7 | +39.3 |
| 48 | 1658.6 | 11.33 | 1690.9 | +32.3 |
| 49 | 1797.4 | 521.63 | 1831.7 | +34.3 |
| 50 | 3155.6 | 6.08 | 3200.4 | +44.8 |
| 51 | 3162.6 | 3.71 | 3207.0 | +44.4 |
| 52 | 3178.3 | 25.52 | 3222.2 | +43.9 |
| 53 | 3189.6 | 30.74 | 3232.8 | +43.3 |
| 54 | 3224.2 | 2.43 | 3269.9 | +45.7 |
| 55 | 3236.7 | 4.63 | 3277.6 | +41.0 |
| 56 | 3258.8 | 4.53 | 3299.8 | +41.0 |
| 57 | 3691.8 | 74.31 | 3732.3 | +40.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-26 22:14:54 → 2026-09-26 23:03:29, 2915 s, peak 4.03 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