naphthalene+CONH2+CONH2 C12H10N2O2
B_54516b7378 · SMILES NC(=O)c1cc2ccccc2cc1C(N)=O · InChIKey OABIEOPOGPOCJL-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 1772 cm⁻¹ (5.6 µm), 309 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)
72 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 | 41.3 | 0.67 | 76.3 | +34.9 |
| 2 | 63.8 | 3.45 | 90.7 | +26.9 |
| 3 | 74.8 | 1.16 | 96.5 | +21.6 |
| 4 | 94.7 | 1.38 | 109.9 | +15.2 |
| 5 | 171.5 | 3.14 | 180.0 | +8.5 |
| 6 | 219.3 | 3.66 | 230.9 | +11.6 |
| 7 | 232.8 | 0.20 | 242.7 | +9.9 |
| 8 | 253.8 | 18.20 | 266.2 | +12.4 |
| 9 | 306.3 | 5.02 | 309.9 | +3.6 |
| 10 | 329.3 | 181.28 | 356.9 | +27.7 |
| 11 | 350.8 | 4.48 | 371.4 | +20.6 |
| 12 | 364.6 | 9.32 | 377.8 | +13.3 |
| 13 | 389.0 | 2.88 | 399.9 | +10.9 |
| 14 | 432.5 | 108.07 | 456.6 | +24.1 |
| 15 | 482.2 | 75.56 | 498.0 | +15.8 |
| 16 | 488.5 | 58.00 | 503.5 | +15.0 |
| 17 | 496.6 | 4.02 | 511.5 | +14.8 |
| 18 | 562.0 | 5.94 | 573.6 | +11.6 |
| 19 | 572.3 | 5.89 | 580.1 | +7.9 |
| 20 | 585.1 | 21.80 | 594.6 | +9.5 |
| 21 | 611.6 | 21.61 | 630.5 | +18.9 |
| 22 | 637.5 | 0.85 | 643.6 | +6.1 |
| 23 | 654.4 | 2.61 | 667.2 | +12.8 |
| 24 | 690.3 | 30.72 | 703.5 | +13.3 |
| 25 | 732.2 | 12.13 | 745.4 | +13.2 |
| 26 | 734.5 | 13.18 | 751.6 | +17.1 |
| 27 | 763.5 | 13.79 | 774.0 | +10.4 |
| 28 | 776.7 | 42.21 | 790.7 | +14.0 |
| 29 | 781.0 | 3.79 | 795.5 | +14.5 |
| 30 | 810.9 | 1.99 | 829.5 | +18.6 |
| 31 | 826.7 | 11.26 | 838.5 | +11.8 |
| 32 | 875.1 | 0.42 | 890.3 | +15.1 |
| 33 | 914.1 | 2.73 | 921.8 | +7.7 |
| 34 | 925.1 | 13.08 | 944.5 | +19.4 |
| 35 | 952.9 | 1.93 | 974.0 | +21.1 |
| 36 | 971.5 | 12.15 | 998.9 | +27.5 |
| 37 | 996.7 | 0.15 | 1025.0 | +28.3 |
| 38 | 1038.6 | 2.72 | 1054.1 | +15.5 |
| 39 | 1049.7 | 1.73 | 1057.9 | +8.3 |
| 40 | 1110.5 | 0.12 | 1127.3 | +16.8 |
| 41 | 1155.2 | 6.64 | 1163.5 | +8.3 |
| 42 | 1166.1 | 8.85 | 1171.2 | +5.1 |
| 43 | 1171.3 | 4.77 | 1175.5 | +4.2 |
| 44 | 1190.3 | 0.66 | 1178.9 | -11.3 |
| 45 | 1246.0 | 5.03 | 1232.7 | -13.3 |
| 46 | 1270.3 | 3.99 | 1273.9 | +3.6 |
| 47 | 1307.3 | 11.47 | 1312.3 | +5.0 |
| 48 | 1343.8 | 16.27 | 1356.5 | +12.8 |
| 49 | 1377.9 | 166.43 | 1377.1 | -0.8 |
| 50 | 1387.5 | 172.98 | 1404.9 | +17.4 |
| 51 | 1402.3 | 60.86 | 1423.4 | +21.2 |
| 52 | 1426.5 | 0.70 | 1430.8 | +4.3 |
| 53 | 1486.0 | 14.94 | 1503.4 | +17.4 |
| 54 | 1502.1 | 21.96 | 1523.2 | +21.1 |
| 55 | 1544.2 | 1.41 | 1570.5 | +26.4 |
| 56 | 1617.7 | 1.45 | 1648.9 | +31.2 |
| 57 | 1636.4 | 155.00 | 1657.1 | +20.7 |
| 58 | 1641.9 | 33.88 | 1671.4 | +29.5 |
| 59 | 1655.9 | 295.79 | 1674.7 | +18.9 |
| 60 | 1682.3 | 9.83 | 1729.6 | +47.3 |
| 61 | 1761.3 | 219.38 | 1790.1 | +28.8 |
| 62 | 1772.0 | 309.11 | 1800.3 | +28.2 |
| 63 | 3181.1 | 1.99 | 3224.3 | +43.2 |
| 64 | 3188.5 | 0.52 | 3231.9 | +43.4 |
| 65 | 3190.7 | 6.66 | 3235.7 | +45.1 |
| 66 | 3200.0 | 26.55 | 3242.8 | +42.8 |
| 67 | 3211.9 | 27.04 | 3254.3 | +42.4 |
| 68 | 3220.9 | 2.04 | 3264.7 | +43.8 |
| 69 | 3480.8 | 217.67 | 3535.3 | +54.5 |
| 70 | 3586.1 | 54.93 | 3633.7 | +47.6 |
| 71 | 3673.7 | 101.97 | 3722.5 | +48.8 |
| 72 | 3715.2 | 33.18 | 3763.1 | +47.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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 21:39:45 → 2026-09-29 23:12:17, 5551 s, peak 5.89 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