anthracene+COOH C15H10O2
A2_29caedd47d · SMILES O=C(O)c1cccc2cc3ccccc3cc12 · InChIKey CCFAKBRKTKVJPO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 1799 cm⁻¹ (5.6 µm), 374 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 | 8.1 | 0.00 | 71.3 | +63.3 |
| 2 | 67.3 | 0.07 | 85.1 | +17.8 |
| 3 | 94.0 | 1.14 | 107.3 | +13.3 |
| 4 | 159.0 | 0.33 | 164.4 | +5.3 |
| 5 | 171.6 | 0.36 | 180.5 | +8.9 |
| 6 | 247.0 | 0.21 | 260.5 | +13.5 |
| 7 | 277.4 | 0.54 | 283.1 | +5.7 |
| 8 | 278.5 | 1.71 | 285.9 | +7.3 |
| 9 | 339.7 | 2.40 | 347.2 | +7.5 |
| 10 | 370.7 | 2.47 | 373.8 | +3.1 |
| 11 | 394.4 | 1.11 | 407.4 | +13.0 |
| 12 | 416.1 | 2.91 | 420.7 | +4.5 |
| 13 | 482.4 | 8.06 | 489.5 | +7.1 |
| 14 | 504.4 | 2.37 | 515.5 | +11.1 |
| 15 | 511.9 | 0.22 | 522.5 | +10.6 |
| 16 | 528.8 | 4.81 | 535.9 | +7.1 |
| 17 | 548.3 | 2.25 | 553.7 | +5.4 |
| 18 | 584.0 | 7.20 | 599.0 | +15.0 |
| 19 | 627.7 | 18.77 | 630.8 | +3.1 |
| 20 | 641.1 | 71.27 | 653.7 | +12.6 |
| 21 | 646.8 | 24.57 | 675.0 | +28.2 |
| 22 | 670.6 | 12.10 | 676.9 | +6.3 |
| 23 | 731.6 | 14.72 | 740.0 | +8.4 |
| 24 | 748.1 | 6.22 | 756.8 | +8.6 |
| 25 | 755.4 | 86.68 | 770.1 | +14.7 |
| 26 | 774.7 | 9.80 | 788.0 | +13.4 |
| 27 | 778.1 | 0.07 | 792.6 | +14.5 |
| 28 | 801.6 | 0.25 | 809.0 | +7.4 |
| 29 | 827.0 | 0.03 | 840.1 | +13.1 |
| 30 | 863.7 | 0.51 | 875.5 | +11.8 |
| 31 | 868.1 | 1.02 | 878.3 | +10.1 |
| 32 | 897.4 | 50.30 | 921.6 | +24.2 |
| 33 | 921.9 | 2.38 | 933.3 | +11.4 |
| 34 | 927.5 | 1.67 | 942.8 | +15.3 |
| 35 | 962.0 | 2.63 | 987.3 | +25.3 |
| 36 | 966.2 | 0.96 | 995.5 | +29.4 |
| 37 | 989.6 | 4.59 | 1001.0 | +11.4 |
| 38 | 992.4 | 0.09 | 1020.4 | +28.0 |
| 39 | 995.6 | 1.29 | 1022.7 | +27.1 |
| 40 | 1038.8 | 1.36 | 1047.0 | +8.2 |
| 41 | 1093.3 | 52.32 | 1098.3 | +4.9 |
| 42 | 1145.0 | 34.22 | 1143.2 | -1.8 |
| 43 | 1179.6 | 38.30 | 1156.5 | -23.2 |
| 44 | 1184.7 | 30.23 | 1187.5 | +2.8 |
| 45 | 1206.8 | 11.77 | 1204.6 | -2.2 |
| 46 | 1208.9 | 34.29 | 1213.2 | +4.3 |
| 47 | 1221.0 | 150.63 | 1242.3 | +21.4 |
| 48 | 1272.9 | 15.52 | 1283.1 | +10.2 |
| 49 | 1303.3 | 4.86 | 1312.5 | +9.2 |
| 50 | 1316.0 | 1.45 | 1321.2 | +5.3 |
| 51 | 1342.0 | 25.08 | 1349.4 | +7.4 |
| 52 | 1388.4 | 16.94 | 1362.8 | -25.6 |
| 53 | 1392.8 | 52.26 | 1408.1 | +15.3 |
| 54 | 1413.2 | 12.24 | 1429.6 | +16.5 |
| 55 | 1431.7 | 5.59 | 1442.8 | +11.1 |
| 56 | 1449.3 | 11.68 | 1466.1 | +16.7 |
| 57 | 1478.5 | 5.09 | 1492.8 | +14.2 |
| 58 | 1501.7 | 5.21 | 1518.7 | +17.0 |
| 59 | 1528.6 | 0.40 | 1548.1 | +19.5 |
| 60 | 1598.9 | 63.32 | 1630.7 | +31.8 |
| 61 | 1606.6 | 15.57 | 1639.6 | +33.1 |
| 62 | 1637.2 | 4.66 | 1660.4 | +23.2 |
| 63 | 1669.5 | 2.11 | 1707.7 | +38.2 |
| 64 | 1686.1 | 3.00 | 1733.1 | +47.0 |
| 65 | 1799.2 | 374.26 | 1832.2 | +33.0 |
| 66 | 3175.1 | 4.28 | 3219.9 | +44.8 |
| 67 | 3179.3 | 4.08 | 3222.4 | +43.1 |
| 68 | 3183.8 | 3.17 | 3227.3 | +43.5 |
| 69 | 3185.5 | 5.40 | 3228.3 | +42.8 |
| 70 | 3197.2 | 32.40 | 3240.2 | +43.0 |
| 71 | 3208.3 | 38.13 | 3250.7 | +42.4 |
| 72 | 3209.6 | 23.65 | 3252.2 | +42.6 |
| 73 | 3233.3 | 2.17 | 3276.2 | +42.9 |
| 74 | 3268.9 | 3.47 | 3315.4 | +46.5 |
| 75 | 3681.4 | 73.61 | 3722.3 | +41.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 3 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-hel1-9, 2026-09-22 04:59:00 → 2026-09-22 06:59:36, 7236 s, peak 6.65 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