naphthalene+OH+OCH3 C11H10O2
B_03e4f559ac · SMILES COc1c(O)ccc2ccccc12 · InChIKey LVQCQPJRMITAJV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1330 cm⁻¹ (7.5 µm), 355 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)
63 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 | 66.9 | 3.76 | 75.8 | +8.9 |
| 2 | 105.8 | 0.28 | 117.5 | +11.7 |
| 3 | 136.3 | 0.86 | 127.5 | -8.8 |
| 4 | 167.6 | 0.92 | 164.9 | -2.7 |
| 5 | 199.3 | 5.24 | 211.5 | +12.2 |
| 6 | 268.6 | 5.88 | 276.1 | +7.4 |
| 7 | 283.4 | 5.38 | 291.5 | +8.0 |
| 8 | 303.6 | 91.22 | 327.7 | +24.2 |
| 9 | 320.5 | 15.34 | 379.5 | +59.0 |
| 10 | 383.0 | 2.56 | 397.3 | +14.3 |
| 11 | 438.7 | 2.57 | 442.7 | +4.0 |
| 12 | 441.3 | 3.25 | 450.3 | +8.9 |
| 13 | 473.3 | 0.47 | 479.4 | +6.1 |
| 14 | 535.3 | 0.22 | 547.5 | +12.2 |
| 15 | 543.0 | 0.76 | 549.0 | +6.0 |
| 16 | 580.5 | 5.08 | 592.4 | +11.9 |
| 17 | 616.6 | 7.67 | 626.5 | +9.9 |
| 18 | 682.3 | 4.46 | 696.6 | +14.2 |
| 19 | 708.1 | 9.98 | 718.5 | +10.4 |
| 20 | 742.0 | 4.76 | 746.6 | +4.6 |
| 21 | 754.9 | 3.72 | 769.9 | +15.1 |
| 22 | 778.9 | 12.17 | 796.1 | +17.3 |
| 23 | 807.5 | 56.39 | 828.9 | +21.4 |
| 24 | 870.5 | 3.33 | 879.1 | +8.6 |
| 25 | 881.0 | 0.44 | 899.6 | +18.6 |
| 26 | 920.3 | 1.13 | 957.8 | +37.6 |
| 27 | 959.1 | 1.55 | 978.7 | +19.7 |
| 28 | 968.5 | 39.08 | 993.3 | +24.9 |
| 29 | 993.0 | 0.24 | 1022.9 | +29.9 |
| 30 | 1032.5 | 92.59 | 1047.5 | +15.0 |
| 31 | 1054.9 | 6.60 | 1066.0 | +11.2 |
| 32 | 1122.8 | 66.63 | 1135.0 | +12.2 |
| 33 | 1178.7 | 6.41 | 1165.0 | -13.6 |
| 34 | 1184.6 | 3.24 | 1182.9 | -1.7 |
| 35 | 1186.6 | 1.43 | 1186.0 | -0.6 |
| 36 | 1199.0 | 12.13 | 1208.3 | +9.3 |
| 37 | 1226.7 | 21.27 | 1232.5 | +5.8 |
| 38 | 1249.7 | 1.88 | 1244.8 | -4.8 |
| 39 | 1255.4 | 31.06 | 1266.9 | +11.5 |
| 40 | 1300.5 | 40.90 | 1307.9 | +7.5 |
| 41 | 1330.3 | 355.08 | 1346.8 | +16.5 |
| 42 | 1389.8 | 41.35 | 1388.3 | -1.5 |
| 43 | 1418.8 | 7.92 | 1427.8 | +9.0 |
| 44 | 1433.0 | 41.13 | 1438.2 | +5.3 |
| 45 | 1480.5 | 9.01 | 1492.1 | +11.6 |
| 46 | 1503.1 | 1.55 | 1507.8 | +4.8 |
| 47 | 1514.7 | 6.76 | 1521.0 | +6.3 |
| 48 | 1528.3 | 23.55 | 1545.1 | +16.8 |
| 49 | 1541.7 | 9.10 | 1549.1 | +7.4 |
| 50 | 1564.4 | 32.38 | 1593.7 | +29.3 |
| 51 | 1632.3 | 9.55 | 1666.3 | +34.0 |
| 52 | 1666.5 | 27.60 | 1694.1 | +27.6 |
| 53 | 1686.3 | 32.17 | 1731.0 | +44.8 |
| 54 | 3037.9 | 64.96 | 3073.7 | +35.8 |
| 55 | 3118.0 | 38.59 | 3164.0 | +46.0 |
| 56 | 3153.2 | 22.20 | 3198.8 | +45.6 |
| 57 | 3160.7 | 17.71 | 3205.6 | +44.9 |
| 58 | 3176.4 | 1.88 | 3220.1 | +43.7 |
| 59 | 3187.8 | 15.14 | 3231.2 | +43.4 |
| 60 | 3195.2 | 21.28 | 3238.8 | +43.6 |
| 61 | 3204.2 | 32.86 | 3247.2 | +43.1 |
| 62 | 3229.1 | 8.62 | 3272.9 | +43.8 |
| 63 | 3755.2 | 58.23 | 3794.6 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 15 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 09:32:52 → 2026-09-25 10:36:39, 3827 s, peak 4.8 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