naphthalene+CONH2+CONH2 C12H10N2O2
B_474e45d437 · SMILES NC(=O)c1ccc2cccc(C(N)=O)c2c1 · InChIKey BIYSJPXGAYHHBU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1793 cm⁻¹ (5.6 µm), 303 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 | 51.0 | 4.71 | 83.3 | +32.3 |
| 2 | 60.2 | 6.95 | 87.8 | +27.6 |
| 3 | 76.2 | 1.70 | 94.6 | +18.4 |
| 4 | 123.8 | 1.20 | 132.7 | +8.9 |
| 5 | 131.8 | 3.86 | 147.8 | +16.0 |
| 6 | 192.6 | 2.09 | 200.9 | +8.3 |
| 7 | 216.2 | 11.69 | 226.7 | +10.5 |
| 8 | 247.1 | 1.59 | 261.7 | +14.6 |
| 9 | 313.2 | 0.47 | 317.5 | +4.2 |
| 10 | 332.3 | 2.58 | 341.3 | +9.0 |
| 11 | 379.9 | 6.08 | 386.1 | +6.2 |
| 12 | 402.1 | 6.53 | 413.7 | +11.6 |
| 13 | 406.8 | 202.51 | 431.7 | +24.9 |
| 14 | 431.4 | 145.43 | 459.3 | +27.9 |
| 15 | 454.8 | 35.84 | 465.8 | +11.0 |
| 16 | 487.6 | 13.71 | 501.4 | +13.7 |
| 17 | 511.6 | 4.51 | 519.9 | +8.2 |
| 18 | 535.9 | 0.23 | 545.7 | +9.8 |
| 19 | 562.5 | 14.81 | 575.5 | +13.0 |
| 20 | 570.3 | 32.70 | 584.8 | +14.5 |
| 21 | 578.2 | 26.64 | 597.5 | +19.3 |
| 22 | 598.1 | 41.85 | 609.5 | +11.4 |
| 23 | 617.8 | 40.09 | 629.1 | +11.3 |
| 24 | 666.3 | 12.45 | 680.9 | +14.6 |
| 25 | 700.4 | 21.38 | 708.9 | +8.5 |
| 26 | 714.8 | 2.34 | 723.0 | +8.3 |
| 27 | 755.8 | 10.75 | 769.4 | +13.6 |
| 28 | 770.3 | 0.76 | 783.0 | +12.7 |
| 29 | 787.1 | 65.36 | 802.1 | +15.0 |
| 30 | 820.5 | 2.12 | 835.6 | +15.0 |
| 31 | 861.6 | 15.78 | 872.9 | +11.3 |
| 32 | 864.6 | 11.97 | 878.7 | +14.1 |
| 33 | 891.1 | 0.59 | 901.0 | +9.9 |
| 34 | 941.1 | 0.73 | 958.1 | +16.9 |
| 35 | 968.1 | 3.21 | 982.0 | +13.8 |
| 36 | 970.1 | 3.66 | 994.0 | +23.9 |
| 37 | 987.1 | 2.41 | 1020.0 | +32.9 |
| 38 | 1025.9 | 2.71 | 1036.5 | +10.6 |
| 39 | 1096.7 | 2.10 | 1103.7 | +7.0 |
| 40 | 1106.8 | 12.17 | 1122.1 | +15.3 |
| 41 | 1110.3 | 5.78 | 1124.9 | +14.6 |
| 42 | 1137.9 | 8.81 | 1152.4 | +14.5 |
| 43 | 1188.4 | 6.79 | 1177.9 | -10.5 |
| 44 | 1192.2 | 0.53 | 1197.8 | +5.6 |
| 45 | 1234.5 | 32.63 | 1235.1 | +0.7 |
| 46 | 1252.9 | 4.74 | 1254.5 | +1.6 |
| 47 | 1291.8 | 23.39 | 1298.5 | +6.7 |
| 48 | 1351.8 | 277.43 | 1360.9 | +9.1 |
| 49 | 1359.5 | 195.13 | 1370.7 | +11.1 |
| 50 | 1384.6 | 55.83 | 1401.0 | +16.5 |
| 51 | 1409.8 | 1.49 | 1416.0 | +6.2 |
| 52 | 1415.4 | 1.94 | 1424.8 | +9.4 |
| 53 | 1486.9 | 17.80 | 1502.5 | +15.6 |
| 54 | 1496.7 | 20.74 | 1519.5 | +22.8 |
| 55 | 1556.9 | 5.50 | 1584.7 | +27.8 |
| 56 | 1623.2 | 7.88 | 1655.5 | +32.3 |
| 57 | 1638.8 | 144.20 | 1660.5 | +21.7 |
| 58 | 1646.3 | 138.14 | 1665.1 | +18.8 |
| 59 | 1653.7 | 25.29 | 1681.4 | +27.7 |
| 60 | 1675.2 | 17.08 | 1722.0 | +46.8 |
| 61 | 1783.7 | 142.14 | 1815.8 | +32.1 |
| 62 | 1792.5 | 303.27 | 1823.8 | +31.3 |
| 63 | 3181.9 | 1.50 | 3226.4 | +44.5 |
| 64 | 3184.8 | 6.09 | 3227.7 | +42.9 |
| 65 | 3198.7 | 14.56 | 3242.4 | +43.7 |
| 66 | 3205.3 | 23.09 | 3249.9 | +44.7 |
| 67 | 3211.9 | 18.70 | 3255.3 | +43.4 |
| 68 | 3259.8 | 7.06 | 3304.4 | +44.6 |
| 69 | 3573.0 | 37.89 | 3621.8 | +48.8 |
| 70 | 3575.1 | 40.39 | 3623.9 | +48.8 |
| 71 | 3690.3 | 24.47 | 3739.7 | +49.3 |
| 72 | 3698.0 | 25.60 | 3747.0 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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 15:00:42 → 2026-09-29 16:36:50, 5767 s, peak 5.91 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