naphthalene+vinyl+Cl C12H9Cl
B_127dd8c4ed · SMILES C=C(Cl)c1ccc2ccccc2c1 · InChIKey LMAOJFYGGVEJRU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1211 cm⁻¹ (8.3 µm), 61 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 | -56.7 | 0.76 | -25.7 | +31.0 |
| 2 | 82.4 | 0.22 | 98.3 | +15.9 |
| 3 | 164.5 | 0.42 | 172.8 | +8.4 |
| 4 | 181.5 | 0.54 | 188.1 | +6.7 |
| 5 | 241.9 | 0.01 | 255.3 | +13.3 |
| 6 | 261.9 | 0.58 | 265.5 | +3.6 |
| 7 | 359.9 | 0.85 | 365.3 | +5.4 |
| 8 | 392.7 | 0.48 | 405.4 | +12.7 |
| 9 | 434.8 | 3.95 | 440.0 | +5.2 |
| 10 | 467.6 | 5.29 | 479.3 | +11.7 |
| 11 | 483.6 | 5.09 | 492.6 | +8.9 |
| 12 | 508.8 | 0.41 | 513.5 | +4.7 |
| 13 | 529.6 | 0.38 | 534.5 | +4.9 |
| 14 | 575.6 | 0.25 | 587.7 | +12.0 |
| 15 | 610.9 | 22.74 | 616.8 | +5.9 |
| 16 | 637.5 | 0.11 | 648.1 | +10.7 |
| 17 | 655.5 | 2.94 | 659.4 | +3.8 |
| 18 | 701.5 | 0.07 | 715.3 | +13.8 |
| 19 | 751.1 | 40.58 | 762.1 | +11.0 |
| 20 | 764.5 | 24.91 | 776.1 | +11.6 |
| 21 | 783.6 | 0.69 | 797.9 | +14.4 |
| 22 | 789.8 | 0.62 | 798.5 | +8.7 |
| 23 | 838.2 | 24.04 | 851.2 | +13.0 |
| 24 | 874.7 | 13.15 | 893.4 | +18.7 |
| 25 | 884.7 | 45.09 | 907.1 | +22.4 |
| 26 | 899.9 | 3.62 | 921.2 | +21.3 |
| 27 | 903.4 | 17.44 | 931.3 | +27.9 |
| 28 | 957.4 | 3.59 | 973.2 | +15.7 |
| 29 | 965.7 | 1.97 | 989.7 | +24.1 |
| 30 | 976.4 | 0.01 | 1003.8 | +27.3 |
| 31 | 992.0 | 0.00 | 1022.7 | +30.7 |
| 32 | 1049.5 | 0.97 | 1057.8 | +8.3 |
| 33 | 1109.5 | 26.24 | 1115.9 | +6.4 |
| 34 | 1162.3 | 17.65 | 1163.2 | +0.9 |
| 35 | 1188.8 | 0.07 | 1169.3 | -19.4 |
| 36 | 1197.6 | 11.02 | 1201.7 | +4.1 |
| 37 | 1210.8 | 60.59 | 1224.5 | +13.7 |
| 38 | 1248.9 | 0.74 | 1243.9 | -5.0 |
| 39 | 1289.1 | 5.60 | 1296.7 | +7.6 |
| 40 | 1309.7 | 6.98 | 1313.5 | +3.8 |
| 41 | 1390.7 | 10.70 | 1390.8 | +0.2 |
| 42 | 1414.9 | 2.25 | 1407.8 | -7.2 |
| 43 | 1424.7 | 1.14 | 1431.2 | +6.5 |
| 44 | 1450.2 | 1.65 | 1457.7 | +7.5 |
| 45 | 1481.8 | 6.98 | 1496.2 | +14.5 |
| 46 | 1517.0 | 1.69 | 1530.3 | +13.3 |
| 47 | 1559.8 | 16.46 | 1585.7 | +25.9 |
| 48 | 1620.9 | 1.15 | 1652.0 | +31.0 |
| 49 | 1655.0 | 1.88 | 1684.6 | +29.5 |
| 50 | 1676.4 | 21.32 | 1718.8 | +42.4 |
| 51 | 1692.0 | 16.21 | 1733.6 | +41.6 |
| 52 | 3178.6 | 3.40 | 3221.9 | +43.3 |
| 53 | 3182.6 | 0.65 | 3226.4 | +43.8 |
| 54 | 3186.6 | 12.53 | 3229.7 | +43.1 |
| 55 | 3194.9 | 2.62 | 3236.2 | +41.3 |
| 56 | 3196.8 | 30.49 | 3239.7 | +42.9 |
| 57 | 3206.6 | 8.64 | 3250.5 | +43.9 |
| 58 | 3209.8 | 31.55 | 3252.3 | +42.5 |
| 59 | 3242.2 | 2.73 | 3286.8 | +44.6 |
| 60 | 3282.9 | 1.58 | 3328.1 | +45.1 |
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-hel1-18, 2026-09-27 02:20:27 → 2026-09-27 03:09:59, 2971 s, peak 4.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest