naphthalene+CH3+OH C11H10O
B_06e2ae9c44 · SMILES Cc1c(O)ccc2ccccc12 · InChIKey BBOCZFGVXFNCTC-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 1239 cm⁻¹ (8.1 µm), 158 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)
60 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 | 68.8 | 0.74 | 94.3 | +25.5 |
| 2 | 116.7 | 0.11 | 128.9 | +12.2 |
| 3 | 139.3 | 0.39 | 150.0 | +10.7 |
| 4 | 215.4 | 0.66 | 223.7 | +8.3 |
| 5 | 292.7 | 1.40 | 299.7 | +7.0 |
| 6 | 313.8 | 81.36 | 338.9 | +25.1 |
| 7 | 328.2 | 10.78 | 358.5 | +30.3 |
| 8 | 393.7 | 22.27 | 419.0 | +25.3 |
| 9 | 424.5 | 3.00 | 436.7 | +12.2 |
| 10 | 440.4 | 1.10 | 443.6 | +3.2 |
| 11 | 466.1 | 7.38 | 472.3 | +6.1 |
| 12 | 533.1 | 7.42 | 538.2 | +5.2 |
| 13 | 534.6 | 2.46 | 544.2 | +9.6 |
| 14 | 545.9 | 0.32 | 557.4 | +11.5 |
| 15 | 589.8 | 0.40 | 594.7 | +4.9 |
| 16 | 664.0 | 0.25 | 678.5 | +14.5 |
| 17 | 699.2 | 9.32 | 706.9 | +7.6 |
| 18 | 742.7 | 2.57 | 746.7 | +3.9 |
| 19 | 761.0 | 16.57 | 773.4 | +12.4 |
| 20 | 777.6 | 14.48 | 793.8 | +16.2 |
| 21 | 830.3 | 38.25 | 842.8 | +12.4 |
| 22 | 869.1 | 0.51 | 877.7 | +8.6 |
| 23 | 877.3 | 2.73 | 896.5 | +19.2 |
| 24 | 907.4 | 2.44 | 916.2 | +8.8 |
| 25 | 945.7 | 0.96 | 977.5 | +31.8 |
| 26 | 959.9 | 0.84 | 990.6 | +30.7 |
| 27 | 983.7 | 0.03 | 1015.0 | +31.3 |
| 28 | 1054.1 | 9.03 | 1060.0 | +6.0 |
| 29 | 1062.5 | 2.20 | 1067.3 | +4.9 |
| 30 | 1072.8 | 1.96 | 1085.2 | +12.4 |
| 31 | 1097.6 | 2.27 | 1104.5 | +6.9 |
| 32 | 1170.0 | 73.02 | 1166.3 | -3.7 |
| 33 | 1180.3 | 30.82 | 1182.3 | +2.0 |
| 34 | 1194.7 | 0.78 | 1195.6 | +0.9 |
| 35 | 1239.2 | 157.63 | 1242.7 | +3.4 |
| 36 | 1249.3 | 10.37 | 1258.4 | +9.2 |
| 37 | 1304.1 | 22.61 | 1312.6 | +8.5 |
| 38 | 1325.7 | 2.30 | 1336.4 | +10.7 |
| 39 | 1395.5 | 4.48 | 1397.3 | +1.8 |
| 40 | 1410.3 | 6.59 | 1419.4 | +9.1 |
| 41 | 1438.2 | 65.58 | 1440.9 | +2.7 |
| 42 | 1449.1 | 0.51 | 1459.1 | +10.0 |
| 43 | 1486.4 | 1.22 | 1501.1 | +14.7 |
| 44 | 1510.6 | 4.74 | 1521.8 | +11.2 |
| 45 | 1519.4 | 23.74 | 1534.1 | +14.7 |
| 46 | 1541.8 | 25.78 | 1550.2 | +8.4 |
| 47 | 1573.2 | 15.55 | 1601.5 | +28.3 |
| 48 | 1641.8 | 6.49 | 1676.3 | +34.6 |
| 49 | 1663.8 | 44.15 | 1690.4 | +26.6 |
| 50 | 1680.3 | 64.05 | 1724.3 | +43.9 |
| 51 | 3036.8 | 39.58 | 3074.6 | +37.8 |
| 52 | 3088.3 | 29.39 | 3140.2 | +51.9 |
| 53 | 3108.5 | 14.78 | 3159.3 | +50.9 |
| 54 | 3175.8 | 2.48 | 3219.9 | +44.0 |
| 55 | 3185.1 | 2.35 | 3228.9 | +43.8 |
| 56 | 3187.0 | 20.40 | 3230.3 | +43.2 |
| 57 | 3203.8 | 34.25 | 3247.3 | +43.5 |
| 58 | 3214.5 | 21.41 | 3259.3 | +44.8 |
| 59 | 3217.4 | 11.20 | 3260.5 | +43.1 |
| 60 | 3770.4 | 36.60 | 3811.8 | +41.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-21, 2026-09-27 14:49:01 → 2026-09-27 15:43:23, 3262 s, peak 4.21 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