naphthalene+CHO+CONH2 C12H9NO2
B_0691347c00 · SMILES NC(=O)c1cc(C=O)cc2ccccc12 · InChIKey QOXUSXXCBDUERS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1779 cm⁻¹ (5.6 µm), 313 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 | 63.9 | 8.77 | 94.3 | +30.5 |
| 2 | 89.0 | 1.22 | 105.2 | +16.2 |
| 3 | 93.3 | 1.97 | 115.0 | +21.7 |
| 4 | 153.3 | 6.61 | 164.4 | +11.1 |
| 5 | 156.8 | 6.78 | 179.2 | +22.3 |
| 6 | 194.7 | 3.06 | 203.5 | +8.8 |
| 7 | 220.8 | 3.74 | 233.3 | +12.5 |
| 8 | 283.8 | 1.14 | 293.2 | +9.4 |
| 9 | 331.3 | 0.88 | 337.5 | +6.3 |
| 10 | 367.8 | 3.29 | 374.3 | +6.6 |
| 11 | 377.5 | 4.77 | 386.7 | +9.2 |
| 12 | 404.5 | 176.18 | 432.5 | +28.0 |
| 13 | 433.1 | 0.49 | 443.1 | +10.0 |
| 14 | 470.8 | 15.41 | 478.4 | +7.6 |
| 15 | 504.5 | 3.02 | 514.9 | +10.4 |
| 16 | 507.4 | 4.45 | 517.9 | +10.4 |
| 17 | 559.9 | 7.01 | 568.1 | +8.3 |
| 18 | 587.8 | 26.59 | 602.5 | +14.6 |
| 19 | 615.0 | 25.36 | 621.4 | +6.4 |
| 20 | 630.3 | 10.55 | 642.7 | +12.5 |
| 21 | 668.7 | 17.76 | 679.2 | +10.5 |
| 22 | 711.1 | 17.89 | 719.4 | +8.3 |
| 23 | 756.0 | 17.16 | 765.2 | +9.2 |
| 24 | 772.1 | 16.56 | 780.0 | +7.9 |
| 25 | 779.7 | 18.04 | 794.2 | +14.5 |
| 26 | 810.8 | 24.02 | 827.1 | +16.2 |
| 27 | 879.4 | 2.16 | 889.1 | +9.7 |
| 28 | 887.7 | 4.06 | 904.0 | +16.3 |
| 29 | 925.7 | 18.37 | 943.4 | +17.7 |
| 30 | 950.1 | 1.64 | 974.4 | +24.3 |
| 31 | 973.4 | 26.58 | 986.1 | +12.8 |
| 32 | 975.4 | 6.01 | 1004.3 | +28.9 |
| 33 | 1005.9 | 0.47 | 1032.1 | +26.2 |
| 34 | 1027.4 | 3.45 | 1036.5 | +9.1 |
| 35 | 1034.0 | 0.49 | 1054.2 | +20.2 |
| 36 | 1063.1 | 5.80 | 1073.6 | +10.5 |
| 37 | 1107.1 | 5.45 | 1124.8 | +17.6 |
| 38 | 1157.5 | 46.56 | 1166.2 | +8.7 |
| 39 | 1191.0 | 46.44 | 1180.0 | -11.1 |
| 40 | 1199.9 | 14.88 | 1206.8 | +6.9 |
| 41 | 1241.0 | 4.91 | 1241.3 | +0.3 |
| 42 | 1254.0 | 3.17 | 1250.6 | -3.5 |
| 43 | 1298.6 | 40.68 | 1308.3 | +9.7 |
| 44 | 1364.8 | 221.26 | 1376.4 | +11.6 |
| 45 | 1394.9 | 6.28 | 1393.5 | -1.4 |
| 46 | 1402.5 | 20.40 | 1414.4 | +11.9 |
| 47 | 1418.4 | 4.53 | 1423.7 | +5.3 |
| 48 | 1446.7 | 12.96 | 1459.9 | +13.2 |
| 49 | 1475.6 | 2.76 | 1487.4 | +11.7 |
| 50 | 1500.4 | 17.93 | 1519.1 | +18.6 |
| 51 | 1558.3 | 30.63 | 1586.7 | +28.3 |
| 52 | 1624.6 | 16.32 | 1656.3 | +31.6 |
| 53 | 1639.4 | 142.85 | 1660.4 | +21.0 |
| 54 | 1646.9 | 49.03 | 1680.3 | +33.3 |
| 55 | 1674.5 | 26.58 | 1717.8 | +43.2 |
| 56 | 1779.2 | 313.26 | 1811.9 | +32.7 |
| 57 | 1800.3 | 200.78 | 1833.4 | +33.1 |
| 58 | 2906.9 | 157.64 | 2957.4 | +50.5 |
| 59 | 3186.3 | 0.08 | 3228.9 | +42.6 |
| 60 | 3186.8 | 4.56 | 3231.7 | +44.9 |
| 61 | 3195.7 | 15.42 | 3238.3 | +42.6 |
| 62 | 3204.8 | 0.65 | 3248.8 | +44.1 |
| 63 | 3210.8 | 27.39 | 3252.9 | +42.1 |
| 64 | 3257.1 | 3.81 | 3301.0 | +43.9 |
| 65 | 3576.8 | 44.21 | 3625.3 | +48.5 |
| 66 | 3699.9 | 27.36 | 3748.7 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-16, 2026-09-26 00:00:30 → 2026-09-26 01:12:34, 4324 s, peak 5.24 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