naphthalene+COOH+SH C11H8O2S
B_23f64aed03 · SMILES O=C(O)c1cc(S)c2ccccc2c1 · InChIKey XZCBVCRSAHQOER-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
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1820 cm⁻¹ (5.5 µm), 352 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)
60 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 | 59.3 | 0.93 | 96.3 | +37.0 |
| 2 | 87.4 | 0.51 | 97.8 | +10.4 |
| 3 | 122.4 | 0.12 | 138.7 | +16.2 |
| 4 | 149.6 | 0.28 | 162.1 | +12.4 |
| 5 | 183.0 | 9.33 | 215.0 | +32.0 |
| 6 | 207.0 | 1.36 | 218.8 | +11.8 |
| 7 | 235.1 | 12.01 | 280.1 | +45.0 |
| 8 | 272.2 | 0.20 | 286.9 | +14.6 |
| 9 | 331.6 | 1.63 | 336.1 | +4.5 |
| 10 | 352.2 | 1.03 | 360.0 | +7.7 |
| 11 | 416.5 | 1.75 | 423.7 | +7.2 |
| 12 | 427.2 | 0.94 | 437.9 | +10.7 |
| 13 | 488.8 | 6.48 | 505.3 | +16.5 |
| 14 | 526.5 | 1.20 | 531.4 | +4.9 |
| 15 | 533.5 | 20.53 | 543.1 | +9.6 |
| 16 | 557.5 | 21.38 | 565.6 | +8.1 |
| 17 | 600.0 | 26.92 | 606.3 | +6.2 |
| 18 | 603.9 | 35.59 | 630.5 | +26.5 |
| 19 | 648.3 | 44.01 | 676.1 | +27.8 |
| 20 | 668.1 | 40.31 | 678.2 | +10.0 |
| 21 | 739.1 | 11.41 | 748.9 | +9.8 |
| 22 | 760.7 | 0.03 | 770.8 | +10.1 |
| 23 | 781.7 | 30.11 | 798.1 | +16.4 |
| 24 | 790.2 | 55.99 | 805.2 | +15.0 |
| 25 | 854.6 | 5.88 | 866.5 | +11.9 |
| 26 | 879.9 | 0.09 | 892.2 | +12.3 |
| 27 | 903.0 | 4.36 | 914.0 | +11.0 |
| 28 | 926.2 | 19.78 | 948.6 | +22.5 |
| 29 | 932.0 | 7.00 | 953.7 | +21.8 |
| 30 | 956.0 | 5.80 | 988.1 | +32.1 |
| 31 | 966.7 | 3.44 | 993.5 | +26.9 |
| 32 | 997.8 | 0.05 | 1016.7 | +18.9 |
| 33 | 1002.4 | 1.57 | 1027.6 | +25.2 |
| 34 | 1061.1 | 3.82 | 1072.1 | +10.9 |
| 35 | 1123.5 | 53.63 | 1132.3 | +8.8 |
| 36 | 1167.5 | 100.81 | 1175.0 | +7.5 |
| 37 | 1190.3 | 39.86 | 1181.3 | -9.0 |
| 38 | 1202.5 | 168.79 | 1220.3 | +17.8 |
| 39 | 1236.5 | 42.52 | 1243.3 | +6.8 |
| 40 | 1252.9 | 10.09 | 1254.4 | +1.5 |
| 41 | 1290.8 | 24.25 | 1301.0 | +10.2 |
| 42 | 1375.5 | 78.58 | 1373.6 | -1.9 |
| 43 | 1392.7 | 28.44 | 1403.9 | +11.2 |
| 44 | 1402.5 | 16.06 | 1412.2 | +9.7 |
| 45 | 1426.6 | 67.42 | 1433.1 | +6.5 |
| 46 | 1468.2 | 23.17 | 1486.3 | +18.0 |
| 47 | 1497.4 | 11.67 | 1517.5 | +20.0 |
| 48 | 1553.3 | 2.48 | 1581.8 | +28.5 |
| 49 | 1619.5 | 8.97 | 1653.9 | +34.4 |
| 50 | 1651.1 | 10.49 | 1679.8 | +28.6 |
| 51 | 1676.3 | 14.78 | 1721.8 | +45.5 |
| 52 | 1820.3 | 352.38 | 1855.7 | +35.4 |
| 53 | 2656.4 | 19.64 | 2705.3 | +48.9 |
| 54 | 3184.8 | 1.11 | 3227.8 | +43.0 |
| 55 | 3194.8 | 11.95 | 3237.6 | +42.8 |
| 56 | 3209.9 | 25.30 | 3252.5 | +42.5 |
| 57 | 3222.2 | 1.16 | 3265.7 | +43.5 |
| 58 | 3225.2 | 9.85 | 3269.9 | +44.8 |
| 59 | 3234.7 | 2.03 | 3278.0 | +43.4 |
| 60 | 3699.4 | 86.41 | 3739.1 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 23 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, 2026-09-28 16:10:04 → 2026-09-28 17:09:47, 3583 s, peak 4.68 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