naphthalene+CHO+vinyl C13H10O
B_0368c1511a · SMILES C=Cc1ccc2ccc(C=O)cc2c1 · InChIKey HPVALIWSMQERQS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1799 cm⁻¹ (5.6 µm), 259 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 | 51.0 | 0.02 | 89.3 | +38.3 |
| 2 | 91.2 | 1.88 | 102.5 | +11.3 |
| 3 | 122.9 | 2.82 | 139.1 | +16.2 |
| 4 | 136.8 | 3.96 | 143.9 | +7.1 |
| 5 | 176.5 | 4.66 | 195.2 | +18.7 |
| 6 | 215.3 | 0.55 | 224.4 | +9.1 |
| 7 | 272.5 | 0.00 | 274.3 | +1.8 |
| 8 | 289.7 | 1.62 | 297.9 | +8.2 |
| 9 | 355.7 | 3.79 | 362.3 | +6.6 |
| 10 | 373.8 | 0.53 | 377.9 | +4.0 |
| 11 | 418.2 | 0.03 | 426.6 | +8.5 |
| 12 | 443.3 | 7.64 | 449.5 | +6.2 |
| 13 | 486.4 | 13.02 | 489.6 | +3.2 |
| 14 | 519.5 | 0.53 | 527.8 | +8.3 |
| 15 | 557.3 | 0.32 | 560.0 | +2.7 |
| 16 | 601.2 | 24.51 | 607.1 | +5.9 |
| 17 | 622.4 | 0.04 | 635.8 | +13.4 |
| 18 | 648.7 | 0.60 | 651.3 | +2.6 |
| 19 | 701.5 | 6.26 | 706.7 | +5.2 |
| 20 | 720.2 | 0.01 | 723.0 | +2.8 |
| 21 | 781.2 | 1.14 | 794.1 | +12.8 |
| 22 | 787.5 | 0.25 | 796.2 | +8.7 |
| 23 | 812.4 | 44.48 | 822.3 | +9.9 |
| 24 | 815.3 | 0.51 | 826.3 | +11.0 |
| 25 | 863.3 | 42.65 | 876.1 | +12.8 |
| 26 | 899.0 | 6.33 | 913.8 | +14.8 |
| 27 | 926.5 | 41.12 | 960.2 | +33.7 |
| 28 | 947.9 | 13.84 | 964.8 | +16.9 |
| 29 | 963.3 | 0.09 | 977.8 | +14.5 |
| 30 | 969.8 | 5.64 | 989.3 | +19.5 |
| 31 | 974.6 | 0.59 | 1003.4 | +28.8 |
| 32 | 998.7 | 11.97 | 1008.3 | +9.6 |
| 33 | 1033.3 | 0.01 | 1050.8 | +17.5 |
| 34 | 1035.2 | 14.51 | 1052.3 | +17.1 |
| 35 | 1051.6 | 6.71 | 1052.8 | +1.2 |
| 36 | 1160.8 | 39.63 | 1168.3 | +7.5 |
| 37 | 1182.7 | 58.09 | 1174.3 | -8.4 |
| 38 | 1194.5 | 15.55 | 1199.2 | +4.7 |
| 39 | 1219.1 | 3.54 | 1221.1 | +2.0 |
| 40 | 1254.5 | 3.49 | 1253.7 | -0.8 |
| 41 | 1288.9 | 1.41 | 1294.5 | +5.5 |
| 42 | 1298.9 | 10.88 | 1306.7 | +7.7 |
| 43 | 1347.9 | 3.90 | 1351.5 | +3.6 |
| 44 | 1378.7 | 12.49 | 1381.1 | +2.4 |
| 45 | 1416.1 | 20.93 | 1407.9 | -8.2 |
| 46 | 1425.1 | 9.40 | 1430.8 | +5.8 |
| 47 | 1442.6 | 13.72 | 1446.1 | +3.5 |
| 48 | 1460.3 | 9.59 | 1471.9 | +11.5 |
| 49 | 1490.8 | 2.04 | 1503.1 | +12.3 |
| 50 | 1512.4 | 5.00 | 1528.3 | +16.0 |
| 51 | 1566.0 | 0.63 | 1594.2 | +28.2 |
| 52 | 1614.0 | 27.39 | 1642.4 | +28.3 |
| 53 | 1655.7 | 62.29 | 1686.9 | +31.2 |
| 54 | 1677.0 | 22.45 | 1725.9 | +48.9 |
| 55 | 1712.4 | 6.46 | 1750.1 | +37.7 |
| 56 | 1798.6 | 259.13 | 1832.0 | +33.5 |
| 57 | 2907.2 | 185.17 | 2957.7 | +50.5 |
| 58 | 3154.5 | 13.55 | 3197.9 | +43.4 |
| 59 | 3174.3 | 4.12 | 3214.7 | +40.5 |
| 60 | 3178.1 | 3.23 | 3221.6 | +43.5 |
| 61 | 3180.7 | 13.93 | 3224.5 | +43.8 |
| 62 | 3184.7 | 3.28 | 3228.0 | +43.3 |
| 63 | 3195.5 | 25.95 | 3238.9 | +43.4 |
| 64 | 3204.8 | 0.89 | 3248.2 | +43.3 |
| 65 | 3211.1 | 16.01 | 3254.9 | +43.8 |
| 66 | 3251.4 | 15.64 | 3295.6 | +44.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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 11:46:52 → 2026-09-27 12:49:29, 3756 s, peak 4.71 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