naphthalene+OCH3+vinyl C13H12O
B_2ef08f1b16 · SMILES C=Cc1cc(OC)c2ccccc2c1 · InChIKey WRGIZIWRUDGHSC-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
55 infrared-active bands (500–3500 cm⁻¹); the strongest at 1446 cm⁻¹ (6.9 µm), 88 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)
72 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 | 47.9 | 0.02 | 71.8 | +23.9 |
| 2 | 83.8 | 4.09 | 106.5 | +22.7 |
| 3 | 124.4 | 1.58 | 122.9 | -1.5 |
| 4 | 167.1 | 1.27 | 172.7 | +5.6 |
| 5 | 175.5 | 0.05 | 185.9 | +10.4 |
| 6 | 191.1 | 0.05 | 203.4 | +12.3 |
| 7 | 216.4 | 1.63 | 222.9 | +6.5 |
| 8 | 270.8 | 0.00 | 275.5 | +4.7 |
| 9 | 314.3 | 0.40 | 318.9 | +4.6 |
| 10 | 333.1 | 0.68 | 336.9 | +3.8 |
| 11 | 393.3 | 0.34 | 396.7 | +3.4 |
| 12 | 442.6 | 0.77 | 451.5 | +8.9 |
| 13 | 447.4 | 1.76 | 452.8 | +5.4 |
| 14 | 493.6 | 0.24 | 506.4 | +12.7 |
| 15 | 521.5 | 2.84 | 524.2 | +2.7 |
| 16 | 575.7 | 8.59 | 579.5 | +3.8 |
| 17 | 575.9 | 8.13 | 587.6 | +11.6 |
| 18 | 609.6 | 4.19 | 615.1 | +5.5 |
| 19 | 638.1 | 3.04 | 652.6 | +14.5 |
| 20 | 650.3 | 1.32 | 654.7 | +4.4 |
| 21 | 736.1 | 0.91 | 746.4 | +10.2 |
| 22 | 769.1 | 20.44 | 780.5 | +11.4 |
| 23 | 781.8 | 1.61 | 789.9 | +8.0 |
| 24 | 788.3 | 12.38 | 802.5 | +14.2 |
| 25 | 845.2 | 8.50 | 868.8 | +23.6 |
| 26 | 869.3 | 21.12 | 884.2 | +14.8 |
| 27 | 886.7 | 1.25 | 894.6 | +7.9 |
| 28 | 893.0 | 16.31 | 913.4 | +20.5 |
| 29 | 914.2 | 36.48 | 954.9 | +40.7 |
| 30 | 959.1 | 1.79 | 971.6 | +12.5 |
| 31 | 962.5 | 12.53 | 990.2 | +27.8 |
| 32 | 989.9 | 0.00 | 1019.8 | +29.9 |
| 33 | 1025.0 | 3.77 | 1037.5 | +12.5 |
| 34 | 1033.4 | 14.16 | 1047.2 | +13.8 |
| 35 | 1055.9 | 7.49 | 1063.5 | +7.6 |
| 36 | 1073.7 | 1.70 | 1078.6 | +4.8 |
| 37 | 1146.8 | 47.74 | 1155.2 | +8.4 |
| 38 | 1180.4 | 28.18 | 1174.6 | -5.8 |
| 39 | 1185.4 | 1.00 | 1189.8 | +4.4 |
| 40 | 1195.3 | 38.89 | 1202.0 | +6.7 |
| 41 | 1206.0 | 4.93 | 1211.3 | +5.3 |
| 42 | 1230.7 | 18.33 | 1234.3 | +3.6 |
| 43 | 1264.5 | 11.71 | 1258.5 | -5.9 |
| 44 | 1278.5 | 40.56 | 1281.8 | +3.3 |
| 45 | 1322.4 | 86.81 | 1325.5 | +3.0 |
| 46 | 1350.5 | 4.60 | 1354.2 | +3.8 |
| 47 | 1387.7 | 4.45 | 1383.4 | -4.3 |
| 48 | 1419.9 | 15.74 | 1427.3 | +7.3 |
| 49 | 1445.6 | 88.37 | 1450.7 | +5.1 |
| 50 | 1469.4 | 19.05 | 1483.0 | +13.6 |
| 51 | 1487.2 | 11.98 | 1494.7 | +7.4 |
| 52 | 1505.4 | 1.85 | 1516.0 | +10.6 |
| 53 | 1508.6 | 11.98 | 1523.9 | +15.3 |
| 54 | 1519.5 | 5.68 | 1526.7 | +7.1 |
| 55 | 1536.0 | 28.33 | 1543.0 | +7.0 |
| 56 | 1561.9 | 21.04 | 1588.7 | +26.8 |
| 57 | 1629.4 | 31.00 | 1660.1 | +30.7 |
| 58 | 1652.4 | 60.64 | 1678.5 | +26.1 |
| 59 | 1681.3 | 13.79 | 1727.6 | +46.3 |
| 60 | 1710.9 | 18.26 | 1747.8 | +36.9 |
| 61 | 3026.9 | 50.36 | 3062.9 | +36.0 |
| 62 | 3087.2 | 40.83 | 3135.4 | +48.2 |
| 63 | 3152.1 | 16.24 | 3195.9 | +43.8 |
| 64 | 3157.8 | 23.49 | 3201.0 | +43.2 |
| 65 | 3172.1 | 5.18 | 3213.0 | +40.9 |
| 66 | 3177.7 | 0.25 | 3221.6 | +43.9 |
| 67 | 3181.3 | 13.33 | 3225.3 | +44.0 |
| 68 | 3190.3 | 21.47 | 3233.4 | +43.1 |
| 69 | 3204.4 | 35.33 | 3247.3 | +42.9 |
| 70 | 3230.3 | 10.39 | 3274.1 | +43.7 |
| 71 | 3236.8 | 5.90 | 3283.4 | +46.6 |
| 72 | 3248.2 | 22.28 | 3293.1 | +44.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-29 03:07:17 → 2026-09-29 04:35:36, 5298 s, peak 5.41 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