naphthalene+OH+OCH3 C11H10O2
B_37f403ab50 · SMILES COc1ccc2c(O)cccc2c1 · InChIKey LPPSENSUXVOOII-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1491 cm⁻¹ (6.7 µm), 162 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 | 62.2 | 11.75 | 90.7 | +28.5 |
| 2 | 100.6 | 13.37 | 142.4 | +41.8 |
| 3 | 135.7 | 2.51 | 159.3 | +23.6 |
| 4 | 189.7 | 8.08 | 200.8 | +11.1 |
| 5 | 210.0 | 71.04 | 261.4 | +51.4 |
| 6 | 240.5 | 0.58 | 274.9 | +34.4 |
| 7 | 266.0 | 1.28 | 280.6 | +14.6 |
| 8 | 291.6 | 7.17 | 311.7 | +20.1 |
| 9 | 325.6 | 1.16 | 339.0 | +13.5 |
| 10 | 433.3 | 8.34 | 443.4 | +10.2 |
| 11 | 438.7 | 5.38 | 444.8 | +6.1 |
| 12 | 458.8 | 12.67 | 466.3 | +7.5 |
| 13 | 485.9 | 3.19 | 489.8 | +3.9 |
| 14 | 519.6 | 1.21 | 532.4 | +12.8 |
| 15 | 541.8 | 1.98 | 547.9 | +6.1 |
| 16 | 592.4 | 4.04 | 596.9 | +4.5 |
| 17 | 615.3 | 1.84 | 630.0 | +14.7 |
| 18 | 649.8 | 0.89 | 667.4 | +17.6 |
| 19 | 703.8 | 8.73 | 710.2 | +6.3 |
| 20 | 740.1 | 8.43 | 746.6 | +6.5 |
| 21 | 746.7 | 0.40 | 760.3 | +13.6 |
| 22 | 786.1 | 35.57 | 800.1 | +14.0 |
| 23 | 809.2 | 18.14 | 830.5 | +21.3 |
| 24 | 858.8 | 11.93 | 865.0 | +6.2 |
| 25 | 860.2 | 35.88 | 873.9 | +13.7 |
| 26 | 885.7 | 4.80 | 905.9 | +20.3 |
| 27 | 929.5 | 0.71 | 966.5 | +37.1 |
| 28 | 964.5 | 0.89 | 978.0 | +13.5 |
| 29 | 967.0 | 10.12 | 1000.4 | +33.5 |
| 30 | 1054.2 | 15.87 | 1063.3 | +9.1 |
| 31 | 1081.5 | 46.37 | 1097.0 | +15.5 |
| 32 | 1112.3 | 7.19 | 1122.3 | +10.0 |
| 33 | 1183.7 | 18.09 | 1181.7 | -2.0 |
| 34 | 1185.1 | 0.81 | 1192.9 | +7.9 |
| 35 | 1193.9 | 44.86 | 1195.0 | +1.1 |
| 36 | 1211.0 | 108.55 | 1208.3 | -2.7 |
| 37 | 1220.0 | 84.50 | 1232.7 | +12.6 |
| 38 | 1239.0 | 9.45 | 1246.2 | +7.3 |
| 39 | 1272.2 | 109.95 | 1270.1 | -2.1 |
| 40 | 1317.9 | 114.33 | 1324.2 | +6.3 |
| 41 | 1326.2 | 110.86 | 1340.2 | +14.0 |
| 42 | 1408.6 | 32.44 | 1417.2 | +8.6 |
| 43 | 1415.6 | 6.48 | 1424.5 | +8.9 |
| 44 | 1436.6 | 25.84 | 1434.8 | -1.8 |
| 45 | 1491.5 | 162.44 | 1502.7 | +11.2 |
| 46 | 1494.0 | 13.44 | 1508.8 | +14.8 |
| 47 | 1519.2 | 5.79 | 1530.8 | +11.6 |
| 48 | 1530.5 | 50.08 | 1544.2 | +13.7 |
| 49 | 1535.2 | 9.04 | 1546.7 | +11.5 |
| 50 | 1569.5 | 21.17 | 1598.4 | +29.0 |
| 51 | 1637.8 | 34.24 | 1669.2 | +31.5 |
| 52 | 1668.5 | 77.24 | 1695.0 | +26.5 |
| 53 | 1689.3 | 116.52 | 1732.8 | +43.5 |
| 54 | 3026.7 | 48.87 | 3062.8 | +36.2 |
| 55 | 3086.2 | 42.11 | 3134.4 | +48.2 |
| 56 | 3158.9 | 32.49 | 3202.2 | +43.3 |
| 57 | 3159.5 | 20.06 | 3207.2 | +47.7 |
| 58 | 3183.3 | 3.31 | 3226.9 | +43.6 |
| 59 | 3200.1 | 25.44 | 3243.5 | +43.5 |
| 60 | 3217.7 | 7.50 | 3260.9 | +43.2 |
| 61 | 3217.9 | 15.96 | 3261.8 | +44.0 |
| 62 | 3219.2 | 7.26 | 3262.8 | +43.6 |
| 63 | 3776.2 | 27.79 | 3816.0 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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-hel1-21, 2026-09-29 09:03:21 → 2026-09-29 09:58:04, 3283 s, peak 4.39 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