naphthalene+CH3+CHO C12H10O
B_44b54cd514 · SMILES Cc1cccc2c(C=O)cccc12 · InChIKey ZIEGRROGVACHKT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1782 cm⁻¹ (5.6 µm), 254 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 | 71.4 | 0.76 | 79.9 | +8.6 |
| 2 | 103.8 | 6.66 | 149.0 | +45.2 |
| 3 | 177.4 | 0.56 | 191.7 | +14.3 |
| 4 | 183.9 | 0.39 | 196.9 | +13.1 |
| 5 | 200.7 | 2.92 | 218.9 | +18.2 |
| 6 | 210.7 | 1.99 | 221.9 | +11.1 |
| 7 | 265.6 | 5.09 | 269.9 | +4.4 |
| 8 | 307.0 | 2.69 | 313.5 | +6.4 |
| 9 | 363.0 | 5.13 | 368.5 | +5.5 |
| 10 | 461.0 | 0.16 | 472.5 | +11.5 |
| 11 | 468.1 | 5.38 | 473.1 | +5.0 |
| 12 | 484.2 | 0.20 | 496.5 | +12.3 |
| 13 | 509.2 | 2.17 | 512.8 | +3.7 |
| 14 | 520.8 | 9.24 | 523.8 | +3.0 |
| 15 | 564.8 | 2.20 | 572.0 | +7.2 |
| 16 | 597.8 | 2.35 | 601.9 | +4.1 |
| 17 | 646.3 | 0.23 | 660.7 | +14.4 |
| 18 | 752.0 | 1.04 | 755.3 | +3.3 |
| 19 | 755.3 | 27.81 | 763.7 | +8.4 |
| 20 | 799.3 | 1.85 | 803.4 | +4.1 |
| 21 | 809.0 | 58.45 | 821.3 | +12.3 |
| 22 | 833.0 | 8.45 | 848.2 | +15.2 |
| 23 | 864.3 | 2.39 | 873.5 | +9.1 |
| 24 | 898.7 | 18.90 | 911.7 | +13.0 |
| 25 | 904.0 | 0.80 | 922.8 | +18.7 |
| 26 | 952.3 | 0.32 | 971.9 | +19.7 |
| 27 | 976.3 | 0.34 | 1007.5 | +31.2 |
| 28 | 990.7 | 0.79 | 1018.4 | +27.7 |
| 29 | 1020.4 | 0.03 | 1031.2 | +10.8 |
| 30 | 1025.7 | 7.65 | 1043.5 | +17.8 |
| 31 | 1077.8 | 2.20 | 1088.9 | +11.1 |
| 32 | 1101.0 | 2.80 | 1102.1 | +1.1 |
| 33 | 1119.6 | 3.54 | 1126.0 | +6.4 |
| 34 | 1162.5 | 14.15 | 1175.1 | +12.6 |
| 35 | 1207.4 | 2.51 | 1199.5 | -7.9 |
| 36 | 1212.6 | 1.37 | 1213.9 | +1.4 |
| 37 | 1242.9 | 55.20 | 1238.3 | -4.6 |
| 38 | 1261.3 | 20.49 | 1270.5 | +9.2 |
| 39 | 1290.8 | 9.62 | 1300.9 | +10.1 |
| 40 | 1373.7 | 17.49 | 1361.1 | -12.6 |
| 41 | 1393.2 | 5.67 | 1400.2 | +7.0 |
| 42 | 1443.8 | 0.20 | 1451.6 | +7.7 |
| 43 | 1448.5 | 0.24 | 1462.1 | +13.5 |
| 44 | 1453.7 | 4.38 | 1465.9 | +12.2 |
| 45 | 1471.5 | 7.13 | 1475.7 | +4.2 |
| 46 | 1512.2 | 7.53 | 1522.8 | +10.6 |
| 47 | 1516.1 | 7.08 | 1529.0 | +12.9 |
| 48 | 1532.0 | 12.43 | 1539.9 | +7.9 |
| 49 | 1569.3 | 14.76 | 1598.7 | +29.3 |
| 50 | 1632.8 | 64.31 | 1669.2 | +36.4 |
| 51 | 1648.3 | 1.80 | 1675.6 | +27.4 |
| 52 | 1673.0 | 7.25 | 1714.0 | +41.0 |
| 53 | 1781.9 | 254.47 | 1814.8 | +32.9 |
| 54 | 2969.3 | 92.61 | 3022.7 | +53.4 |
| 55 | 3041.3 | 26.55 | 3077.9 | +36.6 |
| 56 | 3092.3 | 18.35 | 3143.5 | +51.3 |
| 57 | 3130.3 | 17.00 | 3177.6 | +47.4 |
| 58 | 3182.7 | 11.34 | 3225.8 | +43.1 |
| 59 | 3195.5 | 6.61 | 3238.2 | +42.7 |
| 60 | 3199.4 | 22.55 | 3242.6 | +43.2 |
| 61 | 3217.4 | 6.65 | 3260.9 | +43.6 |
| 62 | 3222.9 | 13.06 | 3266.4 | +43.5 |
| 63 | 3228.6 | 15.15 | 3273.4 | +44.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-29 14:04:48 → 2026-09-29 15:00:42, 3354 s, peak 4.43 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