naphthalene+CHO+CONH2 C12H9NO2
B_2b1d0448f6 · SMILES NC(=O)c1ccc2cc(C=O)ccc2c1 · InChIKey BOBNDAFABJXWEN-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 1797 cm⁻¹ (5.6 µm), 342 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 | 50.5 | 0.78 | 64.3 | +13.8 |
| 2 | 63.7 | 7.82 | 93.5 | +29.8 |
| 3 | 116.4 | 3.87 | 138.8 | +22.4 |
| 4 | 130.7 | 1.98 | 143.1 | +12.4 |
| 5 | 187.4 | 0.30 | 196.9 | +9.5 |
| 6 | 206.5 | 17.21 | 219.6 | +13.1 |
| 7 | 218.8 | 6.32 | 232.7 | +13.9 |
| 8 | 285.0 | 0.46 | 288.4 | +3.4 |
| 9 | 316.1 | 3.81 | 325.4 | +9.3 |
| 10 | 365.5 | 2.13 | 374.5 | +9.1 |
| 11 | 405.7 | 8.58 | 418.7 | +12.9 |
| 12 | 418.8 | 175.87 | 448.8 | +30.0 |
| 13 | 443.9 | 5.02 | 458.7 | +14.8 |
| 14 | 488.1 | 31.78 | 502.5 | +14.4 |
| 15 | 498.5 | 8.10 | 505.7 | +7.2 |
| 16 | 531.5 | 2.21 | 536.3 | +4.7 |
| 17 | 536.4 | 1.92 | 548.3 | +12.0 |
| 18 | 574.8 | 41.46 | 591.9 | +17.1 |
| 19 | 613.2 | 22.40 | 622.3 | +9.1 |
| 20 | 651.3 | 2.16 | 655.6 | +4.4 |
| 21 | 656.1 | 7.95 | 671.4 | +15.3 |
| 22 | 717.3 | 55.28 | 725.3 | +8.0 |
| 23 | 759.3 | 28.24 | 773.9 | +14.5 |
| 24 | 786.2 | 6.43 | 797.5 | +11.3 |
| 25 | 791.0 | 25.69 | 802.7 | +11.8 |
| 26 | 824.5 | 9.09 | 835.3 | +10.8 |
| 27 | 837.8 | 1.04 | 851.6 | +13.7 |
| 28 | 845.5 | 32.40 | 856.4 | +10.9 |
| 29 | 912.9 | 12.63 | 932.8 | +19.9 |
| 30 | 934.5 | 1.58 | 943.9 | +9.4 |
| 31 | 953.8 | 15.70 | 974.1 | +20.3 |
| 32 | 970.8 | 0.28 | 993.4 | +22.6 |
| 33 | 983.8 | 1.67 | 999.8 | +16.0 |
| 34 | 994.6 | 0.21 | 1019.5 | +24.9 |
| 35 | 1030.5 | 0.35 | 1049.5 | +19.0 |
| 36 | 1106.9 | 6.81 | 1124.3 | +17.4 |
| 37 | 1124.5 | 10.28 | 1136.8 | +12.3 |
| 38 | 1161.4 | 41.56 | 1162.3 | +1.0 |
| 39 | 1188.9 | 10.62 | 1185.0 | -3.9 |
| 40 | 1197.3 | 33.77 | 1196.2 | -1.0 |
| 41 | 1247.8 | 1.61 | 1247.3 | -0.4 |
| 42 | 1290.5 | 77.83 | 1298.6 | +8.0 |
| 43 | 1296.9 | 10.64 | 1305.3 | +8.4 |
| 44 | 1365.6 | 295.70 | 1377.2 | +11.6 |
| 45 | 1376.3 | 15.38 | 1385.7 | +9.4 |
| 46 | 1412.8 | 13.92 | 1413.5 | +0.7 |
| 47 | 1423.4 | 17.47 | 1427.9 | +4.6 |
| 48 | 1441.6 | 42.68 | 1448.7 | +7.1 |
| 49 | 1461.8 | 9.59 | 1475.5 | +13.7 |
| 50 | 1524.2 | 2.73 | 1544.7 | +20.5 |
| 51 | 1551.9 | 0.82 | 1580.6 | +28.7 |
| 52 | 1622.1 | 14.21 | 1653.0 | +30.9 |
| 53 | 1647.2 | 148.39 | 1665.9 | +18.7 |
| 54 | 1657.1 | 69.88 | 1687.2 | +30.1 |
| 55 | 1683.3 | 10.09 | 1734.0 | +50.6 |
| 56 | 1788.0 | 237.92 | 1819.1 | +31.2 |
| 57 | 1797.3 | 342.43 | 1832.5 | +35.2 |
| 58 | 2910.6 | 143.17 | 2961.3 | +50.7 |
| 59 | 3172.9 | 8.34 | 3217.1 | +44.2 |
| 60 | 3185.8 | 7.00 | 3229.2 | +43.4 |
| 61 | 3193.2 | 6.00 | 3236.1 | +42.9 |
| 62 | 3206.2 | 18.32 | 3250.3 | +44.1 |
| 63 | 3216.4 | 0.14 | 3260.2 | +43.8 |
| 64 | 3224.9 | 3.53 | 3267.4 | +42.5 |
| 65 | 3577.4 | 45.46 | 3625.6 | +48.2 |
| 66 | 3695.5 | 28.85 | 3744.4 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-29 00:03:15 → 2026-09-29 01:17:49, 4474 s, peak 5.05 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