naphthalene+OCH3+CONH2 C12H11NO2
B_42882e64ad · SMILES COc1cc(C(N)=O)cc2ccccc12 · InChIKey GFHSGPPYRITDSQ-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
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1782 cm⁻¹ (5.6 µm), 268 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 | 55.5 | 9.34 | 93.3 | +37.8 |
| 2 | 85.6 | 0.92 | 103.3 | +17.7 |
| 3 | 88.1 | 3.16 | 118.7 | +30.6 |
| 4 | 148.1 | 7.21 | 159.7 | +11.7 |
| 5 | 163.6 | 1.92 | 182.2 | +18.6 |
| 6 | 194.7 | 1.22 | 210.1 | +15.4 |
| 7 | 206.3 | 0.65 | 217.3 | +11.0 |
| 8 | 254.2 | 1.52 | 284.7 | +30.5 |
| 9 | 298.9 | 0.36 | 316.5 | +17.7 |
| 10 | 328.8 | 1.51 | 333.8 | +5.0 |
| 11 | 335.6 | 1.83 | 345.4 | +9.8 |
| 12 | 414.2 | 73.21 | 429.3 | +15.1 |
| 13 | 427.6 | 109.92 | 453.8 | +26.1 |
| 14 | 443.9 | 0.38 | 465.8 | +21.8 |
| 15 | 477.2 | 15.48 | 491.0 | +13.8 |
| 16 | 503.7 | 1.84 | 514.3 | +10.6 |
| 17 | 533.8 | 1.89 | 538.8 | +5.0 |
| 18 | 549.5 | 37.79 | 566.7 | +17.2 |
| 19 | 591.6 | 6.46 | 602.1 | +10.5 |
| 20 | 619.0 | 30.66 | 628.9 | +9.8 |
| 21 | 625.2 | 3.64 | 636.7 | +11.6 |
| 22 | 647.9 | 7.36 | 661.3 | +13.4 |
| 23 | 663.5 | 25.38 | 673.9 | +10.4 |
| 24 | 759.7 | 1.57 | 768.1 | +8.4 |
| 25 | 776.1 | 24.65 | 785.9 | +9.8 |
| 26 | 786.0 | 20.02 | 800.4 | +14.4 |
| 27 | 791.1 | 28.93 | 804.3 | +13.2 |
| 28 | 868.5 | 4.45 | 884.7 | +16.1 |
| 29 | 882.4 | 2.67 | 893.5 | +11.0 |
| 30 | 894.3 | 1.16 | 901.0 | +6.7 |
| 31 | 896.9 | 26.24 | 914.8 | +17.9 |
| 32 | 943.0 | 11.57 | 954.1 | +11.0 |
| 33 | 961.8 | 1.78 | 992.9 | +31.1 |
| 34 | 993.3 | 0.01 | 1023.6 | +30.3 |
| 35 | 1023.9 | 9.01 | 1037.1 | +13.2 |
| 36 | 1056.5 | 8.67 | 1066.6 | +10.0 |
| 37 | 1105.1 | 8.56 | 1121.9 | +16.8 |
| 38 | 1140.2 | 18.09 | 1149.2 | +9.0 |
| 39 | 1147.4 | 93.55 | 1157.4 | +10.0 |
| 40 | 1184.9 | 0.90 | 1177.1 | -7.8 |
| 41 | 1186.2 | 0.24 | 1197.6 | +11.4 |
| 42 | 1197.8 | 16.90 | 1205.4 | +7.6 |
| 43 | 1225.7 | 10.15 | 1233.0 | +7.3 |
| 44 | 1253.3 | 7.35 | 1243.7 | -9.6 |
| 45 | 1272.8 | 40.93 | 1277.2 | +4.4 |
| 46 | 1309.9 | 66.06 | 1319.3 | +9.4 |
| 47 | 1372.3 | 259.79 | 1376.7 | +4.5 |
| 48 | 1389.7 | 4.60 | 1399.7 | +10.0 |
| 49 | 1417.9 | 36.87 | 1426.7 | +8.8 |
| 50 | 1444.6 | 184.44 | 1454.9 | +10.3 |
| 51 | 1474.7 | 15.90 | 1490.1 | +15.4 |
| 52 | 1501.0 | 16.37 | 1518.6 | +17.5 |
| 53 | 1509.1 | 10.02 | 1522.9 | +13.9 |
| 54 | 1519.7 | 6.00 | 1533.3 | +13.6 |
| 55 | 1534.7 | 29.49 | 1546.1 | +11.4 |
| 56 | 1561.3 | 28.73 | 1589.4 | +28.0 |
| 57 | 1631.9 | 58.34 | 1664.0 | +32.1 |
| 58 | 1644.1 | 177.49 | 1665.0 | +20.9 |
| 59 | 1653.3 | 27.65 | 1681.0 | +27.7 |
| 60 | 1682.2 | 2.86 | 1728.9 | +46.7 |
| 61 | 1781.6 | 267.69 | 1813.9 | +32.3 |
| 62 | 3035.0 | 52.21 | 3070.7 | +35.6 |
| 63 | 3097.6 | 35.02 | 3145.4 | +47.8 |
| 64 | 3161.1 | 23.23 | 3204.4 | +43.3 |
| 65 | 3178.9 | 1.33 | 3222.4 | +43.5 |
| 66 | 3190.9 | 4.15 | 3234.5 | +43.6 |
| 67 | 3193.5 | 22.84 | 3238.0 | +44.6 |
| 68 | 3206.1 | 31.31 | 3248.9 | +42.8 |
| 69 | 3232.3 | 8.07 | 3276.2 | +43.9 |
| 70 | 3251.0 | 6.13 | 3296.4 | +45.4 |
| 71 | 3579.7 | 36.69 | 3628.3 | +48.6 |
| 72 | 3698.8 | 25.33 | 3748.0 | +49.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 18 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, 2026-09-29 06:46:34 → 2026-09-29 08:09:20, 4966 s, peak 5.55 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