naphthalene+CH3+SH C11H10S
B_0714363a0d · SMILES Cc1cccc2cccc(S)c12 · InChIKey XSEBUEFFOJZMSG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 831 cm⁻¹ (12.0 µm), 44 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 | 39.4 | 0.32 | 60.3 | +20.9 |
| 2 | 151.4 | 1.19 | 169.1 | +17.7 |
| 3 | 175.6 | 12.90 | 213.3 | +37.7 |
| 4 | 226.5 | 2.92 | 234.9 | +8.4 |
| 5 | 241.6 | 0.07 | 247.3 | +5.7 |
| 6 | 244.6 | 4.27 | 255.6 | +11.1 |
| 7 | 306.4 | 7.11 | 319.6 | +13.2 |
| 8 | 326.6 | 3.77 | 351.8 | +25.1 |
| 9 | 390.7 | 0.34 | 397.1 | +6.4 |
| 10 | 457.6 | 0.48 | 470.5 | +12.9 |
| 11 | 483.3 | 0.20 | 487.9 | +4.6 |
| 12 | 485.5 | 0.19 | 496.5 | +11.0 |
| 13 | 504.5 | 0.82 | 511.1 | +6.7 |
| 14 | 539.1 | 0.37 | 543.7 | +4.6 |
| 15 | 581.4 | 1.65 | 592.2 | +10.8 |
| 16 | 593.5 | 1.26 | 600.1 | +6.6 |
| 17 | 633.5 | 0.21 | 648.6 | +15.1 |
| 18 | 771.2 | 1.06 | 780.1 | +9.0 |
| 19 | 773.1 | 4.55 | 783.6 | +10.5 |
| 20 | 783.0 | 28.34 | 797.9 | +14.9 |
| 21 | 799.7 | 0.71 | 804.6 | +4.9 |
| 22 | 831.0 | 44.43 | 847.9 | +17.0 |
| 23 | 901.4 | 1.84 | 922.8 | +21.5 |
| 24 | 919.3 | 5.09 | 938.5 | +19.2 |
| 25 | 925.0 | 3.91 | 945.4 | +20.4 |
| 26 | 937.7 | 6.01 | 973.3 | +35.5 |
| 27 | 972.5 | 0.08 | 1004.1 | +31.7 |
| 28 | 984.8 | 1.16 | 1014.8 | +30.0 |
| 29 | 1012.9 | 1.33 | 1023.1 | +10.3 |
| 30 | 1070.6 | 5.05 | 1069.0 | -1.6 |
| 31 | 1075.2 | 2.58 | 1077.4 | +2.2 |
| 32 | 1113.3 | 4.64 | 1123.2 | +9.9 |
| 33 | 1140.7 | 3.02 | 1147.6 | +6.9 |
| 34 | 1182.6 | 1.60 | 1176.5 | -6.2 |
| 35 | 1198.8 | 1.34 | 1201.7 | +2.8 |
| 36 | 1229.3 | 6.99 | 1229.4 | +0.0 |
| 37 | 1248.6 | 0.54 | 1248.5 | -0.1 |
| 38 | 1282.5 | 8.00 | 1294.0 | +11.5 |
| 39 | 1368.1 | 1.40 | 1362.2 | -5.9 |
| 40 | 1377.3 | 3.54 | 1380.8 | +3.5 |
| 41 | 1402.3 | 9.64 | 1414.8 | +12.5 |
| 42 | 1451.0 | 0.76 | 1456.9 | +5.9 |
| 43 | 1475.0 | 3.34 | 1483.1 | +8.1 |
| 44 | 1496.0 | 0.14 | 1516.1 | +20.1 |
| 45 | 1518.0 | 11.90 | 1524.8 | +6.8 |
| 46 | 1532.7 | 12.41 | 1539.3 | +6.6 |
| 47 | 1557.3 | 5.03 | 1587.0 | +29.7 |
| 48 | 1623.9 | 16.29 | 1660.2 | +36.3 |
| 49 | 1658.3 | 5.07 | 1683.7 | +25.3 |
| 50 | 1668.7 | 0.78 | 1710.2 | +41.5 |
| 51 | 2671.1 | 19.71 | 2721.8 | +50.7 |
| 52 | 3058.7 | 26.41 | 3096.7 | +37.9 |
| 53 | 3113.1 | 25.72 | 3163.7 | +50.6 |
| 54 | 3150.5 | 7.50 | 3200.2 | +49.7 |
| 55 | 3179.5 | 1.84 | 3223.5 | +44.0 |
| 56 | 3183.6 | 4.03 | 3227.3 | +43.7 |
| 57 | 3188.2 | 21.11 | 3231.9 | +43.7 |
| 58 | 3202.4 | 20.67 | 3245.6 | +43.2 |
| 59 | 3207.1 | 33.64 | 3250.2 | +43.1 |
| 60 | 3217.7 | 10.86 | 3261.1 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-27 13:25:44 → 2026-09-27 14:14:51, 2946 s, peak 4.14 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