naphthalene+OCH3+CONH2 C12H11NO2
B_1194375d96 · SMILES COc1c(C(N)=O)ccc2ccccc12 · InChIKey JXRZSUVBWRJJEZ-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 1786 cm⁻¹ (5.6 µm), 321 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 | 57.4 | 6.23 | 82.7 | +25.3 |
| 2 | 70.5 | 0.59 | 86.5 | +16.0 |
| 3 | 107.5 | 0.68 | 101.8 | -5.6 |
| 4 | 149.4 | 2.93 | 120.9 | -28.5 |
| 5 | 165.5 | 0.86 | 159.4 | -6.1 |
| 6 | 185.4 | 4.44 | 193.1 | +7.7 |
| 7 | 193.9 | 3.16 | 205.5 | +11.6 |
| 8 | 222.3 | 6.24 | 233.1 | +10.8 |
| 9 | 287.9 | 2.81 | 293.8 | +5.9 |
| 10 | 310.3 | 9.19 | 317.1 | +6.8 |
| 11 | 324.6 | 2.36 | 330.1 | +5.5 |
| 12 | 412.9 | 160.78 | 431.6 | +18.7 |
| 13 | 426.1 | 32.82 | 437.9 | +11.8 |
| 14 | 449.1 | 14.23 | 456.0 | +6.9 |
| 15 | 476.4 | 2.82 | 487.9 | +11.5 |
| 16 | 491.3 | 0.64 | 497.2 | +5.9 |
| 17 | 547.4 | 1.30 | 554.2 | +6.8 |
| 18 | 556.1 | 10.90 | 569.3 | +13.2 |
| 19 | 582.1 | 20.39 | 590.9 | +8.9 |
| 20 | 601.0 | 23.98 | 607.7 | +6.7 |
| 21 | 610.5 | 14.59 | 622.6 | +12.1 |
| 22 | 689.0 | 6.99 | 698.4 | +9.4 |
| 23 | 701.0 | 2.23 | 715.0 | +14.0 |
| 24 | 737.5 | 18.74 | 745.9 | +8.4 |
| 25 | 756.9 | 1.99 | 766.7 | +9.8 |
| 26 | 781.4 | 42.19 | 795.6 | +14.2 |
| 27 | 813.6 | 7.97 | 831.5 | +17.9 |
| 28 | 845.7 | 28.92 | 862.8 | +17.1 |
| 29 | 875.0 | 1.51 | 883.3 | +8.3 |
| 30 | 890.0 | 2.54 | 905.9 | +16.0 |
| 31 | 913.2 | 6.44 | 924.3 | +11.1 |
| 32 | 962.6 | 1.26 | 991.5 | +28.9 |
| 33 | 972.4 | 1.13 | 1003.5 | +31.1 |
| 34 | 997.0 | 0.10 | 1024.1 | +27.1 |
| 35 | 1011.7 | 40.59 | 1030.0 | +18.3 |
| 36 | 1053.3 | 2.99 | 1060.3 | +7.0 |
| 37 | 1109.5 | 25.24 | 1124.3 | +14.8 |
| 38 | 1118.2 | 54.55 | 1128.7 | +10.5 |
| 39 | 1177.7 | 8.20 | 1161.4 | -16.3 |
| 40 | 1181.9 | 0.81 | 1182.3 | +0.4 |
| 41 | 1184.0 | 6.61 | 1184.7 | +0.8 |
| 42 | 1197.5 | 8.62 | 1202.8 | +5.3 |
| 43 | 1217.7 | 1.31 | 1218.9 | +1.1 |
| 44 | 1247.1 | 28.29 | 1238.1 | -9.0 |
| 45 | 1253.0 | 26.86 | 1263.6 | +10.6 |
| 46 | 1288.0 | 43.36 | 1294.8 | +6.9 |
| 47 | 1350.5 | 136.41 | 1352.9 | +2.4 |
| 48 | 1378.8 | 154.09 | 1398.8 | +20.0 |
| 49 | 1414.7 | 27.39 | 1421.2 | +6.5 |
| 50 | 1420.5 | 33.08 | 1429.0 | +8.5 |
| 51 | 1469.5 | 0.24 | 1480.5 | +11.1 |
| 52 | 1494.7 | 10.06 | 1499.0 | +4.3 |
| 53 | 1512.8 | 16.31 | 1516.3 | +3.4 |
| 54 | 1514.7 | 10.34 | 1530.0 | +15.3 |
| 55 | 1542.2 | 4.82 | 1543.0 | +0.8 |
| 56 | 1556.2 | 8.22 | 1583.0 | +26.8 |
| 57 | 1615.7 | 16.76 | 1648.6 | +32.8 |
| 58 | 1640.8 | 136.54 | 1659.6 | +18.9 |
| 59 | 1653.2 | 39.80 | 1682.7 | +29.5 |
| 60 | 1679.4 | 14.73 | 1725.2 | +45.8 |
| 61 | 1785.5 | 320.63 | 1817.2 | +31.7 |
| 62 | 3041.4 | 56.79 | 3078.1 | +36.6 |
| 63 | 3133.8 | 35.36 | 3178.0 | +44.3 |
| 64 | 3171.6 | 8.94 | 3218.4 | +46.9 |
| 65 | 3180.3 | 0.54 | 3223.7 | +43.5 |
| 66 | 3186.1 | 3.36 | 3229.8 | +43.7 |
| 67 | 3192.3 | 18.84 | 3235.2 | +42.9 |
| 68 | 3205.8 | 26.54 | 3248.9 | +43.2 |
| 69 | 3206.6 | 20.15 | 3250.7 | +44.1 |
| 70 | 3229.6 | 8.73 | 3272.9 | +43.3 |
| 71 | 3572.3 | 42.55 | 3621.0 | +48.7 |
| 72 | 3695.2 | 25.05 | 3743.9 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 36 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, 2026-09-26 23:50:56 → 2026-09-27 01:17:12, 5176 s, peak 5.63 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