naphthalene+CHO+CONH2 C12H9NO2
B_3de534542a · SMILES NC(=O)c1ccc(C=O)c2ccccc12 · InChIKey CKNGFWYPZDZTSF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1778 cm⁻¹ (5.6 µm), 367 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 | 62.0 | 7.90 | 88.9 | +26.9 |
| 2 | 76.4 | 0.95 | 95.6 | +19.1 |
| 3 | 91.4 | 5.92 | 114.5 | +23.1 |
| 4 | 106.0 | 2.55 | 153.2 | +47.2 |
| 5 | 179.0 | 9.93 | 186.6 | +7.6 |
| 6 | 193.9 | 4.55 | 208.9 | +15.0 |
| 7 | 222.6 | 0.35 | 229.2 | +6.5 |
| 8 | 258.4 | 3.39 | 270.7 | +12.3 |
| 9 | 321.1 | 0.93 | 324.5 | +3.3 |
| 10 | 363.8 | 8.72 | 372.1 | +8.3 |
| 11 | 373.0 | 191.26 | 415.3 | +42.3 |
| 12 | 406.0 | 9.45 | 420.5 | +14.5 |
| 13 | 441.9 | 2.97 | 448.0 | +6.1 |
| 14 | 468.8 | 12.00 | 476.2 | +7.4 |
| 15 | 483.7 | 2.15 | 494.9 | +11.3 |
| 16 | 514.1 | 1.85 | 524.1 | +10.0 |
| 17 | 562.9 | 7.48 | 572.5 | +9.6 |
| 18 | 588.4 | 14.02 | 601.0 | +12.5 |
| 19 | 605.2 | 12.66 | 616.6 | +11.5 |
| 20 | 641.7 | 3.18 | 653.3 | +11.6 |
| 21 | 671.9 | 6.45 | 680.2 | +8.3 |
| 22 | 701.5 | 19.89 | 711.4 | +9.9 |
| 23 | 759.3 | 3.63 | 771.4 | +12.1 |
| 24 | 783.4 | 31.79 | 792.4 | +8.9 |
| 25 | 784.9 | 41.48 | 798.1 | +13.2 |
| 26 | 807.8 | 18.94 | 822.7 | +15.0 |
| 27 | 818.5 | 27.98 | 824.7 | +6.2 |
| 28 | 881.0 | 9.23 | 895.3 | +14.3 |
| 29 | 885.4 | 12.33 | 902.7 | +17.3 |
| 30 | 964.5 | 0.80 | 992.8 | +28.4 |
| 31 | 983.4 | 7.73 | 996.7 | +13.4 |
| 32 | 985.7 | 4.74 | 1006.8 | +21.1 |
| 33 | 1002.5 | 0.65 | 1028.7 | +26.3 |
| 34 | 1018.6 | 0.02 | 1041.9 | +23.4 |
| 35 | 1042.5 | 13.02 | 1053.4 | +10.9 |
| 36 | 1070.3 | 5.03 | 1079.3 | +8.9 |
| 37 | 1105.3 | 2.17 | 1122.4 | +17.1 |
| 38 | 1166.6 | 8.98 | 1163.3 | -3.3 |
| 39 | 1193.8 | 5.21 | 1195.8 | +2.0 |
| 40 | 1204.7 | 11.53 | 1199.3 | -5.4 |
| 41 | 1236.2 | 20.76 | 1236.8 | +0.6 |
| 42 | 1250.8 | 61.98 | 1257.9 | +7.1 |
| 43 | 1301.5 | 5.06 | 1306.4 | +4.9 |
| 44 | 1358.4 | 246.00 | 1349.0 | -9.4 |
| 45 | 1363.3 | 8.38 | 1381.2 | +18.0 |
| 46 | 1389.1 | 27.12 | 1395.8 | +6.6 |
| 47 | 1425.0 | 13.22 | 1441.3 | +16.3 |
| 48 | 1467.6 | 8.98 | 1475.8 | +8.2 |
| 49 | 1477.8 | 5.30 | 1485.6 | +7.8 |
| 50 | 1504.7 | 20.13 | 1523.9 | +19.1 |
| 51 | 1571.2 | 21.32 | 1599.9 | +28.6 |
| 52 | 1626.6 | 9.08 | 1654.7 | +28.1 |
| 53 | 1631.1 | 62.91 | 1657.0 | +25.9 |
| 54 | 1639.6 | 115.47 | 1671.9 | +32.3 |
| 55 | 1675.3 | 0.60 | 1714.8 | +39.5 |
| 56 | 1778.3 | 367.01 | 1810.7 | +32.4 |
| 57 | 1784.8 | 129.88 | 1818.9 | +34.1 |
| 58 | 2977.4 | 97.15 | 3030.5 | +53.1 |
| 59 | 3190.3 | 5.45 | 3232.8 | +42.5 |
| 60 | 3203.4 | 5.02 | 3247.3 | +43.9 |
| 61 | 3205.5 | 21.76 | 3248.1 | +42.6 |
| 62 | 3223.1 | 0.81 | 3267.0 | +43.8 |
| 63 | 3227.6 | 18.73 | 3273.0 | +45.4 |
| 64 | 3256.6 | 3.75 | 3302.1 | +45.5 |
| 65 | 3580.2 | 50.24 | 3628.3 | +48.2 |
| 66 | 3704.8 | 29.15 | 3753.3 | +48.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 14 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 10:47:07 → 2026-09-29 12:01:22, 4454 s, peak 5.28 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