naphthalene+OH+vinyl C12H10O
B_5154ff74ea · SMILES C=Cc1c(O)ccc2ccccc12 · InChIKey LMQNNBHHFRIVGP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1294 cm⁻¹ (7.7 µm), 110 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 | 93.3 | 0.34 | 104.5 | +11.2 |
| 2 | 125.0 | 0.26 | 135.6 | +10.5 |
| 3 | 136.1 | 2.79 | 160.7 | +24.6 |
| 4 | 204.6 | 2.64 | 211.9 | +7.2 |
| 5 | 232.5 | 4.75 | 238.7 | +6.1 |
| 6 | 302.8 | 3.92 | 312.7 | +9.9 |
| 7 | 323.3 | 3.91 | 331.7 | +8.4 |
| 8 | 338.1 | 105.63 | 381.6 | +43.4 |
| 9 | 376.5 | 1.06 | 409.2 | +32.7 |
| 10 | 429.3 | 1.93 | 441.1 | +11.9 |
| 11 | 440.9 | 2.39 | 446.1 | +5.1 |
| 12 | 492.7 | 1.89 | 497.9 | +5.2 |
| 13 | 523.3 | 1.91 | 530.7 | +7.5 |
| 14 | 543.3 | 0.43 | 555.4 | +12.1 |
| 15 | 568.8 | 2.88 | 572.8 | +4.1 |
| 16 | 578.8 | 4.04 | 588.0 | +9.2 |
| 17 | 646.5 | 1.14 | 660.5 | +14.0 |
| 18 | 694.4 | 5.03 | 701.9 | +7.4 |
| 19 | 723.5 | 8.74 | 733.5 | +10.0 |
| 20 | 742.9 | 5.28 | 748.9 | +6.0 |
| 21 | 764.9 | 16.07 | 775.9 | +11.0 |
| 22 | 798.6 | 0.99 | 816.6 | +17.9 |
| 23 | 813.2 | 55.34 | 835.5 | +22.3 |
| 24 | 868.0 | 1.43 | 876.1 | +8.1 |
| 25 | 883.0 | 0.25 | 901.9 | +18.9 |
| 26 | 930.8 | 0.15 | 965.4 | +34.6 |
| 27 | 936.5 | 33.29 | 969.5 | +32.9 |
| 28 | 961.7 | 0.89 | 973.0 | +11.3 |
| 29 | 964.5 | 32.68 | 996.9 | +32.5 |
| 30 | 995.2 | 0.20 | 1021.7 | +26.5 |
| 31 | 1040.2 | 11.21 | 1055.9 | +15.8 |
| 32 | 1052.2 | 32.46 | 1059.3 | +7.1 |
| 33 | 1066.6 | 11.23 | 1080.3 | +13.7 |
| 34 | 1117.8 | 0.61 | 1121.5 | +3.7 |
| 35 | 1180.7 | 6.72 | 1174.2 | -6.5 |
| 36 | 1194.0 | 0.19 | 1195.9 | +1.9 |
| 37 | 1197.9 | 15.41 | 1206.9 | +9.0 |
| 38 | 1248.0 | 43.49 | 1240.5 | -7.4 |
| 39 | 1249.4 | 10.04 | 1265.5 | +16.1 |
| 40 | 1294.1 | 110.34 | 1309.3 | +15.1 |
| 41 | 1305.9 | 94.02 | 1319.8 | +13.9 |
| 42 | 1354.9 | 20.99 | 1359.8 | +4.9 |
| 43 | 1392.1 | 50.14 | 1389.1 | -3.0 |
| 44 | 1408.2 | 4.14 | 1416.5 | +8.3 |
| 45 | 1435.8 | 4.00 | 1442.3 | +6.5 |
| 46 | 1476.9 | 4.69 | 1481.1 | +4.2 |
| 47 | 1484.1 | 22.13 | 1499.5 | +15.4 |
| 48 | 1521.0 | 4.20 | 1540.2 | +19.2 |
| 49 | 1566.2 | 50.84 | 1597.0 | +30.8 |
| 50 | 1630.8 | 10.78 | 1666.2 | +35.4 |
| 51 | 1659.0 | 24.22 | 1685.8 | +26.8 |
| 52 | 1676.5 | 12.62 | 1718.8 | +42.4 |
| 53 | 1709.2 | 17.38 | 1744.4 | +35.3 |
| 54 | 3162.9 | 13.56 | 3204.1 | +41.3 |
| 55 | 3164.1 | 10.18 | 3207.6 | +43.5 |
| 56 | 3172.7 | 10.04 | 3218.1 | +45.4 |
| 57 | 3175.8 | 3.19 | 3219.7 | +44.0 |
| 58 | 3187.3 | 13.25 | 3230.7 | +43.5 |
| 59 | 3193.5 | 23.95 | 3237.2 | +43.6 |
| 60 | 3205.5 | 33.61 | 3248.4 | +43.0 |
| 61 | 3237.1 | 10.05 | 3283.3 | +46.2 |
| 62 | 3249.7 | 16.19 | 3294.0 | +44.3 |
| 63 | 3756.5 | 59.43 | 3796.1 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 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 06:59:21 → 2026-09-30 08:01:50, 3749 s, peak 4.49 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