naphthalene+CONH2+CONH2 C12H10N2O2
B_1a92cf8996 · SMILES NC(=O)c1cccc2c(C(N)=O)cccc12 · InChIKey OKPCUEORYPCZNA-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
27 infrared-active bands (500–3500 cm⁻¹); the strongest at 1775 cm⁻¹ (5.6 µm), 474 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 | 51.3 | 0.00 | 63.8 | +12.5 |
| 2 | 64.3 | 9.15 | 95.3 | +31.0 |
| 3 | 73.3 | 2.51 | 97.6 | +24.3 |
| 4 | 137.0 | 8.75 | 152.3 | +15.3 |
| 5 | 169.4 | 7.53 | 179.9 | +10.5 |
| 6 | 188.6 | 0.49 | 205.1 | +16.5 |
| 7 | 210.4 | 0.18 | 218.1 | +7.7 |
| 8 | 219.4 | 1.02 | 228.7 | +9.3 |
| 9 | 320.4 | 0.11 | 326.2 | +5.7 |
| 10 | 345.4 | 7.99 | 355.3 | +9.9 |
| 11 | 386.7 | 42.48 | 395.7 | +9.0 |
| 12 | 388.8 | 78.33 | 400.2 | +11.4 |
| 13 | 394.8 | 275.72 | 418.5 | +23.8 |
| 14 | 415.3 | 7.23 | 424.8 | +9.5 |
| 15 | 418.0 | 15.08 | 433.3 | +15.2 |
| 16 | 483.9 | 4.96 | 495.8 | +11.8 |
| 17 | 506.8 | 0.36 | 517.0 | +10.2 |
| 18 | 544.1 | 1.04 | 550.2 | +6.1 |
| 19 | 565.2 | 1.88 | 575.3 | +10.1 |
| 20 | 578.1 | 23.81 | 595.5 | +17.4 |
| 21 | 580.5 | 19.75 | 596.0 | +15.5 |
| 22 | 595.8 | 0.69 | 607.0 | +11.2 |
| 23 | 622.1 | 78.77 | 630.3 | +8.2 |
| 24 | 650.7 | 1.35 | 662.7 | +12.0 |
| 25 | 672.5 | 6.29 | 686.8 | +14.3 |
| 26 | 761.0 | 7.95 | 769.7 | +8.6 |
| 27 | 761.6 | 3.68 | 778.3 | +16.8 |
| 28 | 790.1 | 29.68 | 808.2 | +18.0 |
| 29 | 805.7 | 0.66 | 810.3 | +4.5 |
| 30 | 825.2 | 53.89 | 836.8 | +11.6 |
| 31 | 838.1 | 6.02 | 849.4 | +11.3 |
| 32 | 859.0 | 2.07 | 869.5 | +10.5 |
| 33 | 861.7 | 1.55 | 877.1 | +15.4 |
| 34 | 951.0 | 0.58 | 975.1 | +24.2 |
| 35 | 955.3 | 0.36 | 977.5 | +22.2 |
| 36 | 997.2 | 1.46 | 1024.3 | +27.1 |
| 37 | 998.3 | 1.71 | 1026.2 | +27.8 |
| 38 | 1070.1 | 5.84 | 1083.3 | +13.3 |
| 39 | 1094.4 | 14.70 | 1097.6 | +3.2 |
| 40 | 1108.3 | 6.30 | 1118.6 | +10.2 |
| 41 | 1112.7 | 0.33 | 1127.2 | +14.5 |
| 42 | 1128.4 | 0.68 | 1138.2 | +9.8 |
| 43 | 1192.0 | 40.91 | 1185.9 | -6.1 |
| 44 | 1202.6 | 0.00 | 1206.3 | +3.7 |
| 45 | 1237.2 | 11.81 | 1237.2 | +0.1 |
| 46 | 1242.3 | 1.33 | 1249.5 | +7.1 |
| 47 | 1270.7 | 9.68 | 1267.0 | -3.8 |
| 48 | 1348.4 | 355.26 | 1358.3 | +9.8 |
| 49 | 1360.2 | 47.15 | 1378.9 | +18.7 |
| 50 | 1382.9 | 87.34 | 1383.4 | +0.5 |
| 51 | 1394.2 | 4.35 | 1405.3 | +11.1 |
| 52 | 1448.7 | 24.29 | 1462.7 | +14.0 |
| 53 | 1453.2 | 0.27 | 1468.8 | +15.6 |
| 54 | 1508.6 | 0.77 | 1525.2 | +16.6 |
| 55 | 1560.9 | 45.73 | 1591.3 | +30.5 |
| 56 | 1630.3 | 1.59 | 1654.0 | +23.7 |
| 57 | 1637.3 | 241.15 | 1654.8 | +17.4 |
| 58 | 1638.7 | 61.12 | 1667.4 | +28.7 |
| 59 | 1646.0 | 15.33 | 1670.5 | +24.5 |
| 60 | 1665.0 | 0.40 | 1707.0 | +42.0 |
| 61 | 1774.9 | 249.74 | 1806.9 | +32.1 |
| 62 | 1775.3 | 223.88 | 1807.2 | +31.9 |
| 63 | 3192.7 | 18.47 | 3236.2 | +43.4 |
| 64 | 3193.2 | 0.74 | 3236.7 | +43.5 |
| 65 | 3208.3 | 1.62 | 3252.4 | +44.1 |
| 66 | 3208.8 | 28.69 | 3252.8 | +44.0 |
| 67 | 3258.6 | 7.51 | 3303.1 | +44.4 |
| 68 | 3259.4 | 3.56 | 3304.0 | +44.6 |
| 69 | 3578.5 | 55.62 | 3627.1 | +48.6 |
| 70 | 3578.8 | 31.08 | 3627.5 | +48.7 |
| 71 | 3702.4 | 41.29 | 3751.3 | +48.9 |
| 72 | 3702.4 | 10.97 | 3751.3 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-28 16:52:55 → 2026-09-28 18:28:44, 5748 s, peak 6.01 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