naphthalene+CH3+SH C11H10S
B_026983edcc · SMILES Cc1ccc2ccccc2c1S · InChIKey SPHFCVIKFFAFLR-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
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 828 cm⁻¹ (12.1 µm), 36 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 | 92.5 | 0.90 | 107.9 | +15.4 |
| 2 | 119.1 | 0.35 | 132.0 | +12.9 |
| 3 | 131.9 | 0.31 | 160.9 | +29.0 |
| 4 | 181.5 | 11.94 | 218.4 | +36.9 |
| 5 | 218.1 | 0.72 | 232.1 | +14.0 |
| 6 | 267.4 | 7.16 | 284.7 | +17.3 |
| 7 | 299.3 | 0.53 | 308.9 | +9.6 |
| 8 | 303.9 | 4.69 | 335.6 | +31.6 |
| 9 | 397.3 | 0.47 | 402.9 | +5.6 |
| 10 | 425.6 | 1.00 | 436.4 | +10.8 |
| 11 | 435.5 | 0.67 | 441.1 | +5.6 |
| 12 | 497.4 | 1.91 | 506.2 | +8.8 |
| 13 | 517.1 | 0.32 | 529.8 | +12.7 |
| 14 | 541.7 | 0.60 | 546.7 | +5.0 |
| 15 | 546.8 | 4.43 | 555.3 | +8.6 |
| 16 | 653.5 | 2.20 | 672.5 | +19.0 |
| 17 | 666.5 | 4.42 | 673.5 | +7.0 |
| 18 | 726.6 | 2.53 | 731.8 | +5.2 |
| 19 | 758.6 | 13.97 | 767.1 | +8.5 |
| 20 | 786.3 | 10.39 | 800.8 | +14.5 |
| 21 | 827.6 | 35.77 | 843.3 | +15.7 |
| 22 | 837.2 | 1.58 | 848.3 | +11.1 |
| 23 | 883.1 | 4.59 | 899.2 | +16.1 |
| 24 | 885.7 | 3.19 | 902.8 | +17.0 |
| 25 | 952.4 | 2.67 | 978.6 | +26.3 |
| 26 | 957.2 | 2.64 | 984.2 | +27.0 |
| 27 | 965.8 | 0.72 | 998.0 | +32.3 |
| 28 | 990.4 | 0.15 | 1010.3 | +19.9 |
| 29 | 999.0 | 5.45 | 1020.2 | +21.1 |
| 30 | 1055.5 | 3.71 | 1065.4 | +9.9 |
| 31 | 1067.9 | 2.32 | 1077.1 | +9.2 |
| 32 | 1074.0 | 11.51 | 1085.1 | +11.1 |
| 33 | 1171.1 | 1.03 | 1165.9 | -5.2 |
| 34 | 1190.2 | 2.78 | 1180.4 | -9.8 |
| 35 | 1199.1 | 0.22 | 1205.2 | +6.1 |
| 36 | 1242.4 | 2.87 | 1241.0 | -1.4 |
| 37 | 1255.6 | 6.95 | 1266.2 | +10.6 |
| 38 | 1296.2 | 8.33 | 1303.9 | +7.7 |
| 39 | 1360.5 | 7.82 | 1372.6 | +12.2 |
| 40 | 1401.9 | 5.35 | 1400.5 | -1.4 |
| 41 | 1405.0 | 7.45 | 1411.7 | +6.7 |
| 42 | 1445.6 | 0.80 | 1457.5 | +11.9 |
| 43 | 1469.8 | 1.01 | 1483.9 | +14.1 |
| 44 | 1509.1 | 6.91 | 1517.3 | +8.2 |
| 45 | 1511.3 | 2.06 | 1524.5 | +13.2 |
| 46 | 1525.0 | 5.09 | 1535.1 | +10.0 |
| 47 | 1561.3 | 18.49 | 1588.9 | +27.6 |
| 48 | 1608.7 | 7.80 | 1643.4 | +34.7 |
| 49 | 1655.0 | 6.36 | 1683.4 | +28.4 |
| 50 | 1677.0 | 2.86 | 1721.9 | +44.9 |
| 51 | 2674.1 | 15.54 | 2723.8 | +49.7 |
| 52 | 3047.0 | 23.02 | 3083.5 | +36.4 |
| 53 | 3102.7 | 14.25 | 3152.8 | +50.1 |
| 54 | 3130.8 | 15.25 | 3179.0 | +48.2 |
| 55 | 3178.3 | 2.50 | 3222.6 | +44.3 |
| 56 | 3180.7 | 4.55 | 3223.9 | +43.3 |
| 57 | 3190.7 | 11.06 | 3233.9 | +43.2 |
| 58 | 3197.8 | 34.37 | 3241.7 | +43.8 |
| 59 | 3206.6 | 31.42 | 3249.6 | +42.9 |
| 60 | 3226.0 | 10.27 | 3271.3 | +45.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 11:51:32 → 2026-09-25 12:41:41, 3009 s, peak 4.11 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