naphthalene+OH+vinyl C12H10O
B_2e9c52524d · SMILES C=Cc1cc(O)cc2ccccc12 · InChIKey NVYITRRGZOKMGI-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 1212 cm⁻¹ (8.3 µm), 118 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 | 84.0 | 0.32 | 107.9 | +23.9 |
| 2 | 111.3 | 0.06 | 129.5 | +18.2 |
| 3 | 147.5 | 1.49 | 157.7 | +10.2 |
| 4 | 192.8 | 0.64 | 204.8 | +12.0 |
| 5 | 241.4 | 2.84 | 253.7 | +12.3 |
| 6 | 283.5 | 1.93 | 291.9 | +8.4 |
| 7 | 309.4 | 0.04 | 319.4 | +10.1 |
| 8 | 380.5 | 50.21 | 390.4 | +9.9 |
| 9 | 386.9 | 69.51 | 438.6 | +51.7 |
| 10 | 431.5 | 3.54 | 449.3 | +17.7 |
| 11 | 442.0 | 3.73 | 450.3 | +8.3 |
| 12 | 486.1 | 6.03 | 492.7 | +6.6 |
| 13 | 514.2 | 3.82 | 522.1 | +7.9 |
| 14 | 545.9 | 3.50 | 552.6 | +6.7 |
| 15 | 550.3 | 3.42 | 560.5 | +10.2 |
| 16 | 620.8 | 2.27 | 627.7 | +6.9 |
| 17 | 646.1 | 0.68 | 660.0 | +13.8 |
| 18 | 656.2 | 7.16 | 661.1 | +4.9 |
| 19 | 714.2 | 11.69 | 723.8 | +9.6 |
| 20 | 759.1 | 16.44 | 770.1 | +11.0 |
| 21 | 776.6 | 4.26 | 782.6 | +6.0 |
| 22 | 796.7 | 1.94 | 811.9 | +15.2 |
| 23 | 829.0 | 41.32 | 851.0 | +22.0 |
| 24 | 877.6 | 7.98 | 897.6 | +19.9 |
| 25 | 889.3 | 0.31 | 898.1 | +8.9 |
| 26 | 896.0 | 10.87 | 909.9 | +13.9 |
| 27 | 938.9 | 33.04 | 974.9 | +36.0 |
| 28 | 949.8 | 2.35 | 982.2 | +32.4 |
| 29 | 984.2 | 0.13 | 1001.7 | +17.5 |
| 30 | 993.7 | 14.94 | 1014.1 | +20.4 |
| 31 | 1030.9 | 4.66 | 1040.0 | +9.1 |
| 32 | 1037.2 | 11.56 | 1052.0 | +14.8 |
| 33 | 1068.2 | 1.68 | 1080.0 | +11.8 |
| 34 | 1100.9 | 7.78 | 1108.2 | +7.3 |
| 35 | 1166.9 | 34.57 | 1168.8 | +1.8 |
| 36 | 1193.1 | 2.08 | 1181.4 | -11.7 |
| 37 | 1212.0 | 118.47 | 1216.1 | +4.0 |
| 38 | 1214.9 | 66.15 | 1226.2 | +11.3 |
| 39 | 1261.2 | 52.48 | 1271.7 | +10.5 |
| 40 | 1283.0 | 1.87 | 1292.8 | +9.8 |
| 41 | 1318.5 | 14.33 | 1316.5 | -2.0 |
| 42 | 1351.8 | 4.64 | 1359.9 | +8.1 |
| 43 | 1392.7 | 45.23 | 1399.8 | +7.0 |
| 44 | 1410.5 | 21.77 | 1418.5 | +8.0 |
| 45 | 1442.2 | 21.08 | 1441.8 | -0.4 |
| 46 | 1477.2 | 11.75 | 1485.6 | +8.4 |
| 47 | 1502.2 | 15.08 | 1519.4 | +17.2 |
| 48 | 1508.0 | 2.95 | 1527.3 | +19.3 |
| 49 | 1570.2 | 1.51 | 1599.8 | +29.6 |
| 50 | 1637.9 | 4.34 | 1674.4 | +36.5 |
| 51 | 1661.6 | 114.61 | 1689.0 | +27.4 |
| 52 | 1677.7 | 58.22 | 1720.7 | +43.0 |
| 53 | 1709.0 | 6.93 | 1742.3 | +33.3 |
| 54 | 3161.9 | 8.95 | 3202.0 | +40.2 |
| 55 | 3164.3 | 17.21 | 3209.2 | +44.8 |
| 56 | 3170.6 | 6.64 | 3216.4 | +45.8 |
| 57 | 3176.3 | 7.70 | 3220.1 | +43.7 |
| 58 | 3189.3 | 12.50 | 3232.6 | +43.4 |
| 59 | 3202.8 | 34.31 | 3246.1 | +43.3 |
| 60 | 3216.8 | 21.15 | 3261.1 | +44.3 |
| 61 | 3219.5 | 3.02 | 3262.9 | +43.4 |
| 62 | 3247.4 | 16.03 | 3291.7 | +44.4 |
| 63 | 3747.0 | 43.80 | 3786.6 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-18, 2026-09-29 04:04:07 → 2026-09-29 04:58:49, 3281 s, peak 4.27 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