naphthalene+vinyl+ethynyl C14H10
B_09051a2640 · SMILES C#Cc1ccc(C=C)c2ccccc12 · InChIKey WEUDJDTVDZECAI-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 3494 cm⁻¹ (2.9 µm), 96 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)
66 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 | 74.8 | 0.20 | 91.0 | +16.2 |
| 2 | 97.9 | 0.05 | 123.7 | +25.8 |
| 3 | 124.1 | 0.06 | 140.3 | +16.3 |
| 4 | 137.3 | 0.31 | 155.6 | +18.4 |
| 5 | 186.4 | 2.21 | 201.5 | +15.1 |
| 6 | 219.2 | 0.27 | 232.3 | +13.1 |
| 7 | 273.3 | 0.36 | 285.0 | +11.7 |
| 8 | 337.4 | 2.09 | 347.1 | +9.7 |
| 9 | 390.7 | 1.36 | 400.5 | +9.8 |
| 10 | 402.9 | 2.56 | 412.9 | +10.0 |
| 11 | 448.8 | 1.66 | 456.7 | +7.9 |
| 12 | 470.0 | 0.97 | 481.2 | +11.2 |
| 13 | 484.1 | 0.65 | 493.8 | +9.6 |
| 14 | 489.9 | 1.62 | 496.8 | +6.9 |
| 15 | 548.5 | 38.42 | 569.9 | +21.4 |
| 16 | 565.5 | 7.77 | 601.1 | +35.6 |
| 17 | 593.4 | 0.89 | 634.5 | +41.1 |
| 18 | 628.8 | 12.13 | 637.3 | +8.6 |
| 19 | 633.9 | 31.01 | 668.4 | +34.5 |
| 20 | 656.4 | 4.03 | 683.9 | +27.5 |
| 21 | 698.2 | 3.30 | 707.4 | +9.2 |
| 22 | 714.3 | 8.38 | 723.4 | +9.1 |
| 23 | 722.1 | 0.46 | 730.4 | +8.4 |
| 24 | 786.0 | 36.61 | 798.3 | +12.3 |
| 25 | 806.9 | 4.13 | 813.8 | +6.9 |
| 26 | 809.7 | 2.07 | 822.9 | +13.1 |
| 27 | 865.3 | 26.61 | 886.0 | +20.7 |
| 28 | 886.7 | 0.78 | 904.6 | +18.0 |
| 29 | 938.2 | 33.09 | 973.5 | +35.3 |
| 30 | 958.6 | 0.03 | 985.7 | +27.1 |
| 31 | 961.6 | 1.23 | 993.0 | +31.5 |
| 32 | 994.6 | 0.09 | 1020.3 | +25.8 |
| 33 | 1010.1 | 2.44 | 1023.7 | +13.6 |
| 34 | 1032.6 | 16.02 | 1048.9 | +16.2 |
| 35 | 1050.8 | 5.43 | 1060.9 | +10.1 |
| 36 | 1069.9 | 1.33 | 1080.4 | +10.5 |
| 37 | 1074.5 | 1.89 | 1082.8 | +8.3 |
| 38 | 1188.1 | 0.96 | 1176.9 | -11.2 |
| 39 | 1195.2 | 3.21 | 1194.0 | -1.2 |
| 40 | 1198.0 | 1.75 | 1201.8 | +3.8 |
| 41 | 1251.8 | 2.46 | 1241.8 | -10.0 |
| 42 | 1268.9 | 1.41 | 1278.4 | +9.5 |
| 43 | 1304.2 | 2.54 | 1313.2 | +9.0 |
| 44 | 1344.0 | 0.68 | 1347.7 | +3.7 |
| 45 | 1364.8 | 0.87 | 1364.1 | -0.7 |
| 46 | 1399.1 | 0.21 | 1406.1 | +7.0 |
| 47 | 1416.0 | 12.55 | 1428.7 | +12.7 |
| 48 | 1470.1 | 0.51 | 1475.3 | +5.2 |
| 49 | 1480.6 | 7.82 | 1487.9 | +7.3 |
| 50 | 1501.8 | 1.03 | 1523.1 | +21.3 |
| 51 | 1565.1 | 6.86 | 1594.3 | +29.2 |
| 52 | 1622.4 | 4.08 | 1650.8 | +28.4 |
| 53 | 1631.4 | 0.11 | 1672.0 | +40.6 |
| 54 | 1673.5 | 1.71 | 1712.5 | +39.0 |
| 55 | 1704.6 | 5.93 | 1738.2 | +33.6 |
| 56 | 2216.0 | 4.19 | 2254.9 | +38.9 |
| 57 | 3162.2 | 10.20 | 3202.5 | +40.3 |
| 58 | 3170.4 | 8.71 | 3216.3 | +45.9 |
| 59 | 3186.5 | 3.71 | 3229.4 | +42.9 |
| 60 | 3199.6 | 8.23 | 3242.8 | +43.2 |
| 61 | 3200.4 | 17.73 | 3243.5 | +43.1 |
| 62 | 3216.3 | 17.68 | 3259.4 | +43.1 |
| 63 | 3216.9 | 12.41 | 3260.5 | +43.6 |
| 64 | 3220.8 | 14.31 | 3265.2 | +44.4 |
| 65 | 3248.0 | 16.56 | 3292.2 | +44.3 |
| 66 | 3494.1 | 96.27 | 3528.8 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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 18:08:30 → 2026-09-27 19:24:13, 4543 s, peak 5.34 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