naphthalene+CH3+SH C11H10S
B_113b95ee85 · SMILES Cc1ccc2c(S)cccc2c1 · InChIKey FRMAZARLNUINFR-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 3041 cm⁻¹ (3.3 µm), 37 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 | 88.6 | 0.32 | 63.3 | -25.3 |
| 2 | 95.4 | 0.09 | 106.5 | +11.1 |
| 3 | 138.8 | 0.48 | 151.7 | +12.9 |
| 4 | 181.0 | 7.43 | 196.3 | +15.2 |
| 5 | 213.6 | 13.86 | 241.4 | +27.8 |
| 6 | 235.4 | 1.75 | 286.1 | +50.7 |
| 7 | 286.0 | 0.81 | 299.8 | +13.8 |
| 8 | 298.8 | 0.28 | 308.4 | +9.7 |
| 9 | 385.5 | 0.11 | 393.0 | +7.5 |
| 10 | 423.7 | 2.18 | 435.8 | +12.1 |
| 11 | 451.6 | 0.78 | 455.2 | +3.6 |
| 12 | 463.1 | 3.34 | 468.7 | +5.6 |
| 13 | 508.3 | 3.19 | 517.2 | +8.9 |
| 14 | 549.6 | 0.81 | 556.8 | +7.3 |
| 15 | 557.4 | 0.38 | 570.3 | +12.9 |
| 16 | 639.0 | 0.62 | 653.5 | +14.6 |
| 17 | 677.8 | 2.76 | 685.2 | +7.3 |
| 18 | 716.5 | 2.64 | 721.5 | +5.0 |
| 19 | 764.9 | 7.85 | 778.1 | +13.2 |
| 20 | 804.8 | 18.34 | 820.3 | +15.5 |
| 21 | 824.4 | 2.45 | 833.8 | +9.4 |
| 22 | 836.8 | 28.81 | 847.5 | +10.7 |
| 23 | 892.4 | 10.52 | 913.4 | +21.1 |
| 24 | 919.4 | 2.22 | 938.2 | +18.8 |
| 25 | 928.4 | 2.03 | 945.1 | +16.7 |
| 26 | 942.4 | 8.07 | 972.0 | +29.6 |
| 27 | 972.7 | 0.03 | 998.4 | +25.7 |
| 28 | 978.7 | 0.84 | 1002.0 | +23.3 |
| 29 | 988.7 | 10.85 | 1010.7 | +22.0 |
| 30 | 1036.0 | 5.83 | 1037.3 | +1.2 |
| 31 | 1077.2 | 4.46 | 1084.1 | +6.9 |
| 32 | 1096.3 | 2.66 | 1103.3 | +7.0 |
| 33 | 1170.2 | 3.12 | 1168.5 | -1.7 |
| 34 | 1194.3 | 1.94 | 1196.7 | +2.4 |
| 35 | 1208.0 | 1.98 | 1205.3 | -2.7 |
| 36 | 1235.7 | 4.21 | 1241.2 | +5.6 |
| 37 | 1261.8 | 3.52 | 1261.5 | -0.3 |
| 38 | 1294.0 | 6.62 | 1301.5 | +7.5 |
| 39 | 1383.0 | 2.89 | 1378.1 | -4.9 |
| 40 | 1405.5 | 11.04 | 1408.5 | +3.0 |
| 41 | 1408.1 | 0.84 | 1417.5 | +9.4 |
| 42 | 1443.6 | 0.25 | 1453.1 | +9.5 |
| 43 | 1464.5 | 7.91 | 1478.8 | +14.3 |
| 44 | 1507.7 | 1.54 | 1514.3 | +6.6 |
| 45 | 1513.2 | 5.81 | 1520.7 | +7.5 |
| 46 | 1524.9 | 3.41 | 1537.0 | +12.0 |
| 47 | 1556.0 | 14.85 | 1584.8 | +28.8 |
| 48 | 1618.5 | 7.47 | 1653.8 | +35.3 |
| 49 | 1653.0 | 8.94 | 1682.1 | +29.1 |
| 50 | 1686.0 | 8.57 | 1730.2 | +44.1 |
| 51 | 2653.6 | 21.51 | 2702.8 | +49.3 |
| 52 | 3041.4 | 36.96 | 3076.5 | +35.1 |
| 53 | 3091.7 | 20.00 | 3142.2 | +50.5 |
| 54 | 3127.1 | 15.39 | 3174.1 | +47.0 |
| 55 | 3173.2 | 15.00 | 3218.0 | +44.8 |
| 56 | 3178.9 | 14.85 | 3222.8 | +43.8 |
| 57 | 3183.0 | 6.28 | 3226.4 | +43.5 |
| 58 | 3200.0 | 20.61 | 3243.1 | +43.1 |
| 59 | 3214.1 | 14.90 | 3257.2 | +43.1 |
| 60 | 3218.8 | 7.20 | 3263.9 | +45.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 40 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-hel1-21, 2026-09-28 03:13:13 → 2026-09-28 04:12:46, 3572 s, peak 4.32 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