naphthalene+OCH3+CONH2 C12H11NO2
B_1d934b4742 · SMILES COc1ccc(C(N)=O)c2ccccc12 · InChIKey XTOKOUSVALEYKX-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 1307 cm⁻¹ (7.7 µm), 249 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 | 62.6 | 4.07 | 93.3 | +30.7 |
| 2 | 76.6 | 4.25 | 98.6 | +22.0 |
| 3 | 95.6 | 3.56 | 114.3 | +18.7 |
| 4 | 141.8 | 1.76 | 156.0 | +14.2 |
| 5 | 181.8 | 1.25 | 190.8 | +9.1 |
| 6 | 194.8 | 1.89 | 207.3 | +12.5 |
| 7 | 216.3 | 6.14 | 222.9 | +6.6 |
| 8 | 244.6 | 0.44 | 259.1 | +14.5 |
| 9 | 301.5 | 4.18 | 312.6 | +11.2 |
| 10 | 320.3 | 0.65 | 324.4 | +4.2 |
| 11 | 359.2 | 0.91 | 367.3 | +8.1 |
| 12 | 424.1 | 90.86 | 435.4 | +11.3 |
| 13 | 429.7 | 11.53 | 441.0 | +11.3 |
| 14 | 444.3 | 77.71 | 473.5 | +29.2 |
| 15 | 478.4 | 0.31 | 486.1 | +7.7 |
| 16 | 486.1 | 7.43 | 501.0 | +14.9 |
| 17 | 534.2 | 24.07 | 548.8 | +14.6 |
| 18 | 563.2 | 8.15 | 571.8 | +8.6 |
| 19 | 584.4 | 30.67 | 596.3 | +11.8 |
| 20 | 610.4 | 12.58 | 619.9 | +9.6 |
| 21 | 643.1 | 25.72 | 651.8 | +8.7 |
| 22 | 656.3 | 3.02 | 671.1 | +14.8 |
| 23 | 706.8 | 12.13 | 715.8 | +9.0 |
| 24 | 734.0 | 4.52 | 742.0 | +8.0 |
| 25 | 759.9 | 6.30 | 775.1 | +15.2 |
| 26 | 792.0 | 56.81 | 803.8 | +11.8 |
| 27 | 803.8 | 18.72 | 813.4 | +9.6 |
| 28 | 808.9 | 0.88 | 820.9 | +12.0 |
| 29 | 836.2 | 17.12 | 853.9 | +17.7 |
| 30 | 891.5 | 0.62 | 907.7 | +16.2 |
| 31 | 950.4 | 1.67 | 975.9 | +25.5 |
| 32 | 970.7 | 1.21 | 998.6 | +27.9 |
| 33 | 985.8 | 1.15 | 999.7 | +14.0 |
| 34 | 1001.1 | 0.32 | 1028.6 | +27.5 |
| 35 | 1030.8 | 14.19 | 1043.4 | +12.6 |
| 36 | 1065.5 | 11.51 | 1073.8 | +8.3 |
| 37 | 1108.3 | 13.41 | 1125.6 | +17.3 |
| 38 | 1133.0 | 95.42 | 1138.1 | +5.1 |
| 39 | 1175.5 | 4.31 | 1179.1 | +3.7 |
| 40 | 1184.5 | 0.87 | 1189.4 | +4.9 |
| 41 | 1195.2 | 15.06 | 1190.3 | -5.0 |
| 42 | 1198.4 | 8.75 | 1207.5 | +9.1 |
| 43 | 1224.1 | 3.58 | 1229.0 | +4.9 |
| 44 | 1241.2 | 8.14 | 1243.1 | +1.8 |
| 45 | 1286.1 | 75.89 | 1289.8 | +3.8 |
| 46 | 1306.9 | 248.59 | 1309.1 | +2.2 |
| 47 | 1354.9 | 243.40 | 1365.4 | +10.5 |
| 48 | 1373.5 | 25.14 | 1374.8 | +1.3 |
| 49 | 1414.5 | 6.15 | 1421.0 | +6.5 |
| 50 | 1435.1 | 23.06 | 1453.2 | +18.1 |
| 51 | 1477.3 | 66.65 | 1484.7 | +7.4 |
| 52 | 1495.8 | 6.31 | 1504.2 | +8.5 |
| 53 | 1514.1 | 20.62 | 1529.6 | +15.5 |
| 54 | 1520.4 | 6.02 | 1532.7 | +12.3 |
| 55 | 1534.4 | 30.68 | 1541.4 | +7.0 |
| 56 | 1567.5 | 61.70 | 1594.4 | +26.9 |
| 57 | 1633.2 | 197.75 | 1657.4 | +24.2 |
| 58 | 1639.0 | 82.21 | 1665.5 | +26.4 |
| 59 | 1643.3 | 25.46 | 1670.0 | +26.7 |
| 60 | 1675.8 | 4.35 | 1717.0 | +41.2 |
| 61 | 1772.6 | 240.82 | 1804.9 | +32.4 |
| 62 | 3032.2 | 59.93 | 3067.7 | +35.5 |
| 63 | 3094.0 | 38.01 | 3141.9 | +48.0 |
| 64 | 3162.4 | 21.52 | 3205.5 | +43.2 |
| 65 | 3185.0 | 9.78 | 3228.0 | +43.0 |
| 66 | 3200.7 | 6.14 | 3244.0 | +43.3 |
| 67 | 3201.1 | 30.14 | 3245.8 | +44.7 |
| 68 | 3231.7 | 12.18 | 3276.3 | +44.6 |
| 69 | 3232.5 | 8.47 | 3277.0 | +44.5 |
| 70 | 3257.2 | 4.16 | 3301.9 | +44.7 |
| 71 | 3572.9 | 37.44 | 3622.3 | +49.4 |
| 72 | 3693.8 | 21.54 | 3743.3 | +49.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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, 2026-09-28 10:08:25 → 2026-09-28 11:37:07, 5322 s, peak 5.64 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