naphthalene+COOH+OCH3 C12H10O3
B_5315af759d · SMILES COc1cccc2cc(C(=O)O)ccc12 · InChIKey QDECJNWVPYZYIP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1818 cm⁻¹ (5.5 µm), 379 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)
69 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 | 54.7 | 2.20 | 75.0 | +20.3 |
| 2 | 67.8 | 0.36 | 97.5 | +29.8 |
| 3 | 107.0 | 1.94 | 122.7 | +15.8 |
| 4 | 140.8 | 0.98 | 151.2 | +10.4 |
| 5 | 144.9 | 2.25 | 159.4 | +14.5 |
| 6 | 222.1 | 1.26 | 230.7 | +8.6 |
| 7 | 232.9 | 0.26 | 240.3 | +7.3 |
| 8 | 255.0 | 0.03 | 268.6 | +13.5 |
| 9 | 295.8 | 0.10 | 305.5 | +9.7 |
| 10 | 305.4 | 4.37 | 311.1 | +5.8 |
| 11 | 363.1 | 1.77 | 369.2 | +6.1 |
| 12 | 431.1 | 6.54 | 442.9 | +11.8 |
| 13 | 450.6 | 4.04 | 455.9 | +5.3 |
| 14 | 487.3 | 4.15 | 502.8 | +15.4 |
| 15 | 502.2 | 5.82 | 507.8 | +5.7 |
| 16 | 541.7 | 11.46 | 545.9 | +4.2 |
| 17 | 578.3 | 7.39 | 583.3 | +5.1 |
| 18 | 582.6 | 15.72 | 603.7 | +21.2 |
| 19 | 617.5 | 55.43 | 636.0 | +18.5 |
| 20 | 628.8 | 35.84 | 641.9 | +13.1 |
| 21 | 654.3 | 20.75 | 680.1 | +25.8 |
| 22 | 714.0 | 36.50 | 723.5 | +9.4 |
| 23 | 740.4 | 7.45 | 748.0 | +7.6 |
| 24 | 748.4 | 3.79 | 763.6 | +15.1 |
| 25 | 784.4 | 76.35 | 800.8 | +16.5 |
| 26 | 806.6 | 25.04 | 823.9 | +17.3 |
| 27 | 842.2 | 2.07 | 848.6 | +6.4 |
| 28 | 866.3 | 6.96 | 883.4 | +17.1 |
| 29 | 872.9 | 3.93 | 894.3 | +21.4 |
| 30 | 933.0 | 7.66 | 949.6 | +16.6 |
| 31 | 940.1 | 2.14 | 955.9 | +15.8 |
| 32 | 966.8 | 1.66 | 1000.8 | +34.0 |
| 33 | 993.8 | 0.17 | 1024.3 | +30.5 |
| 34 | 1020.4 | 1.92 | 1032.9 | +12.6 |
| 35 | 1103.8 | 15.44 | 1108.6 | +4.8 |
| 36 | 1109.2 | 52.81 | 1121.4 | +12.3 |
| 37 | 1142.0 | 237.17 | 1149.5 | +7.5 |
| 38 | 1183.8 | 2.45 | 1185.8 | +2.0 |
| 39 | 1185.7 | 0.93 | 1188.5 | +2.8 |
| 40 | 1200.0 | 202.14 | 1202.5 | +2.5 |
| 41 | 1210.3 | 48.21 | 1215.1 | +4.8 |
| 42 | 1230.0 | 3.53 | 1236.2 | +6.2 |
| 43 | 1255.4 | 7.36 | 1260.3 | +4.9 |
| 44 | 1284.5 | 80.82 | 1290.5 | +6.0 |
| 45 | 1310.6 | 132.98 | 1317.9 | +7.3 |
| 46 | 1382.5 | 25.65 | 1376.1 | -6.4 |
| 47 | 1397.9 | 147.83 | 1415.3 | +17.4 |
| 48 | 1415.7 | 6.08 | 1421.9 | +6.3 |
| 49 | 1427.0 | 75.20 | 1436.0 | +9.0 |
| 50 | 1478.3 | 37.41 | 1491.6 | +13.3 |
| 51 | 1504.7 | 2.05 | 1513.0 | +8.3 |
| 52 | 1514.2 | 16.40 | 1529.7 | +15.6 |
| 53 | 1520.4 | 5.97 | 1530.7 | +10.2 |
| 54 | 1534.6 | 36.80 | 1538.1 | +3.5 |
| 55 | 1561.0 | 48.57 | 1590.6 | +29.6 |
| 56 | 1633.3 | 45.89 | 1665.5 | +32.3 |
| 57 | 1655.1 | 32.03 | 1681.3 | +26.2 |
| 58 | 1682.0 | 9.38 | 1728.5 | +46.4 |
| 59 | 1817.8 | 378.69 | 1852.8 | +35.0 |
| 60 | 3029.2 | 59.88 | 3065.0 | +35.8 |
| 61 | 3089.7 | 40.02 | 3137.8 | +48.0 |
| 62 | 3161.2 | 21.73 | 3204.1 | +43.0 |
| 63 | 3187.7 | 2.24 | 3230.8 | +43.1 |
| 64 | 3204.6 | 24.30 | 3247.8 | +43.2 |
| 65 | 3220.3 | 2.73 | 3264.0 | +43.8 |
| 66 | 3222.9 | 0.32 | 3266.1 | +43.2 |
| 67 | 3229.2 | 13.27 | 3273.4 | +44.3 |
| 68 | 3238.0 | 4.13 | 3281.7 | +43.7 |
| 69 | 3699.7 | 81.01 | 3739.7 | +40.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-30 10:43:32 → 2026-09-30 12:09:41, 5169 s, peak 5.51 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