naphthalene+CH3+CHO C12H10O
B_5cfddcd236 · SMILES Cc1cccc2cccc(C=O)c12 · InChIKey RHOGHORSTBGFPJ-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 1792 cm⁻¹ (5.6 µm), 233 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 | 75.9 | 0.76 | 81.8 | +6.0 |
| 2 | 126.7 | 4.00 | 153.1 | +26.4 |
| 3 | 173.9 | 3.10 | 187.6 | +13.6 |
| 4 | 190.5 | 1.57 | 200.8 | +10.3 |
| 5 | 235.4 | 4.87 | 242.7 | +7.3 |
| 6 | 249.8 | 2.72 | 263.5 | +13.7 |
| 7 | 275.8 | 3.71 | 286.4 | +10.5 |
| 8 | 321.1 | 6.01 | 331.1 | +10.1 |
| 9 | 422.0 | 0.75 | 428.7 | +6.7 |
| 10 | 456.6 | 3.01 | 464.5 | +7.9 |
| 11 | 474.8 | 0.04 | 482.2 | +7.4 |
| 12 | 484.8 | 0.59 | 494.5 | +9.7 |
| 13 | 493.1 | 1.24 | 500.7 | +7.7 |
| 14 | 542.0 | 1.97 | 547.2 | +5.2 |
| 15 | 580.7 | 1.62 | 587.7 | +7.0 |
| 16 | 610.9 | 0.91 | 618.9 | +8.0 |
| 17 | 636.9 | 3.17 | 649.8 | +13.0 |
| 18 | 683.8 | 37.81 | 691.8 | +8.0 |
| 19 | 772.8 | 2.78 | 781.8 | +9.0 |
| 20 | 782.3 | 24.81 | 794.4 | +12.1 |
| 21 | 800.4 | 2.82 | 805.4 | +5.0 |
| 22 | 829.9 | 19.60 | 839.8 | +9.9 |
| 23 | 836.5 | 30.31 | 849.6 | +13.1 |
| 24 | 909.8 | 0.53 | 928.8 | +19.0 |
| 25 | 932.3 | 0.47 | 951.1 | +18.8 |
| 26 | 974.3 | 0.68 | 997.3 | +23.0 |
| 27 | 985.3 | 6.38 | 1002.6 | +17.3 |
| 28 | 988.9 | 4.81 | 1017.8 | +28.9 |
| 29 | 1017.2 | 0.50 | 1042.4 | +25.2 |
| 30 | 1054.0 | 18.87 | 1065.5 | +11.5 |
| 31 | 1076.5 | 7.11 | 1075.7 | -0.9 |
| 32 | 1079.4 | 4.13 | 1082.1 | +2.6 |
| 33 | 1139.1 | 1.08 | 1149.5 | +10.4 |
| 34 | 1146.1 | 23.99 | 1155.9 | +9.8 |
| 35 | 1195.2 | 7.32 | 1193.6 | -1.6 |
| 36 | 1200.7 | 6.84 | 1205.4 | +4.7 |
| 37 | 1245.7 | 10.32 | 1243.2 | -2.5 |
| 38 | 1259.0 | 25.53 | 1263.8 | +4.8 |
| 39 | 1288.3 | 0.57 | 1298.5 | +10.3 |
| 40 | 1379.8 | 7.00 | 1368.2 | -11.6 |
| 41 | 1393.2 | 1.77 | 1398.8 | +5.7 |
| 42 | 1411.7 | 8.34 | 1426.8 | +15.2 |
| 43 | 1446.5 | 3.24 | 1455.0 | +8.6 |
| 44 | 1465.7 | 2.31 | 1471.6 | +5.9 |
| 45 | 1479.3 | 3.30 | 1487.0 | +7.7 |
| 46 | 1505.8 | 13.59 | 1518.1 | +12.3 |
| 47 | 1508.9 | 16.33 | 1525.3 | +16.3 |
| 48 | 1528.9 | 9.87 | 1536.7 | +7.7 |
| 49 | 1559.4 | 41.90 | 1592.1 | +32.7 |
| 50 | 1628.1 | 7.21 | 1665.0 | +36.8 |
| 51 | 1651.0 | 10.13 | 1675.3 | +24.3 |
| 52 | 1666.5 | 1.77 | 1707.8 | +41.3 |
| 53 | 1791.8 | 232.61 | 1826.0 | +34.2 |
| 54 | 2899.2 | 146.65 | 2951.8 | +52.6 |
| 55 | 3060.8 | 27.05 | 3097.1 | +36.4 |
| 56 | 3119.7 | 20.18 | 3168.5 | +48.8 |
| 57 | 3154.7 | 3.38 | 3205.3 | +50.6 |
| 58 | 3177.1 | 6.15 | 3221.3 | +44.1 |
| 59 | 3180.6 | 3.26 | 3224.0 | +43.4 |
| 60 | 3185.0 | 5.11 | 3228.9 | +44.0 |
| 61 | 3189.0 | 22.78 | 3232.2 | +43.2 |
| 62 | 3207.5 | 32.79 | 3250.3 | +42.8 |
| 63 | 3211.4 | 21.22 | 3253.9 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-30 02:22:15 → 2026-09-30 03:16:33, 3258 s, peak 4.42 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