naphthalene+OCH3+SH C11H10OS
B_06c01c982d · SMILES COc1ccc2ccccc2c1S · InChIKey JLAMBQUZKINLLL-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1312 cm⁻¹ (7.6 µm), 228 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)
63 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 | 55.3 | 4.59 | 81.1 | +25.8 |
| 2 | 97.9 | 0.16 | 119.8 | +21.9 |
| 3 | 119.7 | 9.86 | 147.0 | +27.3 |
| 4 | 157.0 | 17.70 | 217.7 | +60.8 |
| 5 | 208.5 | 0.93 | 219.6 | +11.0 |
| 6 | 211.6 | 1.82 | 230.5 | +18.9 |
| 7 | 220.3 | 1.43 | 250.4 | +30.0 |
| 8 | 260.4 | 0.77 | 281.8 | +21.3 |
| 9 | 333.7 | 0.15 | 348.4 | +14.8 |
| 10 | 358.9 | 0.41 | 363.6 | +4.7 |
| 11 | 398.0 | 0.59 | 404.9 | +7.0 |
| 12 | 426.4 | 2.30 | 436.9 | +10.6 |
| 13 | 429.1 | 0.66 | 438.9 | +9.8 |
| 14 | 535.0 | 2.40 | 545.8 | +10.8 |
| 15 | 542.4 | 0.58 | 547.8 | +5.4 |
| 16 | 547.7 | 2.78 | 562.2 | +14.5 |
| 17 | 588.7 | 4.29 | 596.7 | +8.0 |
| 18 | 663.2 | 0.18 | 677.3 | +14.1 |
| 19 | 669.9 | 16.50 | 680.6 | +10.7 |
| 20 | 720.7 | 2.79 | 725.0 | +4.3 |
| 21 | 754.7 | 10.44 | 769.4 | +14.6 |
| 22 | 781.5 | 10.68 | 800.5 | +19.0 |
| 23 | 812.0 | 52.29 | 827.2 | +15.2 |
| 24 | 833.3 | 13.72 | 848.1 | +14.9 |
| 25 | 872.9 | 2.58 | 892.4 | +19.5 |
| 26 | 873.3 | 11.35 | 894.1 | +20.9 |
| 27 | 932.5 | 0.06 | 966.5 | +34.0 |
| 28 | 951.3 | 1.18 | 987.6 | +36.3 |
| 29 | 977.1 | 6.23 | 998.5 | +21.4 |
| 30 | 985.0 | 0.01 | 1017.8 | +32.8 |
| 31 | 1011.7 | 6.92 | 1029.2 | +17.5 |
| 32 | 1058.2 | 9.21 | 1070.5 | +12.3 |
| 33 | 1127.0 | 113.79 | 1143.2 | +16.2 |
| 34 | 1172.7 | 1.25 | 1178.4 | +5.6 |
| 35 | 1183.7 | 0.81 | 1183.7 | +0.1 |
| 36 | 1193.6 | 6.43 | 1193.0 | -0.6 |
| 37 | 1197.2 | 1.66 | 1204.6 | +7.4 |
| 38 | 1218.2 | 6.60 | 1221.3 | +3.0 |
| 39 | 1253.8 | 7.55 | 1249.8 | -4.0 |
| 40 | 1288.9 | 76.75 | 1302.8 | +13.9 |
| 41 | 1311.9 | 227.69 | 1322.7 | +10.7 |
| 42 | 1374.8 | 23.63 | 1371.5 | -3.3 |
| 43 | 1401.4 | 57.38 | 1409.3 | +7.9 |
| 44 | 1412.1 | 4.86 | 1422.1 | +10.1 |
| 45 | 1474.8 | 4.29 | 1490.7 | +15.9 |
| 46 | 1499.2 | 20.37 | 1507.2 | +8.0 |
| 47 | 1520.7 | 26.73 | 1532.4 | +11.7 |
| 48 | 1522.3 | 5.73 | 1534.0 | +11.8 |
| 49 | 1536.0 | 30.36 | 1546.0 | +10.0 |
| 50 | 1562.8 | 43.04 | 1591.4 | +28.6 |
| 51 | 1614.5 | 8.05 | 1649.6 | +35.1 |
| 52 | 1652.6 | 46.20 | 1680.6 | +28.0 |
| 53 | 1679.5 | 18.36 | 1723.9 | +44.4 |
| 54 | 2721.1 | 3.54 | 2768.2 | +47.1 |
| 55 | 3031.4 | 68.25 | 3067.2 | +35.7 |
| 56 | 3093.4 | 39.03 | 3141.4 | +48.0 |
| 57 | 3158.1 | 23.96 | 3201.4 | +43.3 |
| 58 | 3178.0 | 2.54 | 3221.8 | +43.8 |
| 59 | 3188.5 | 4.16 | 3232.4 | +44.0 |
| 60 | 3190.8 | 14.88 | 3235.1 | +44.3 |
| 61 | 3203.0 | 31.08 | 3247.0 | +44.1 |
| 62 | 3212.4 | 18.66 | 3256.7 | +44.3 |
| 63 | 3228.2 | 13.08 | 3273.6 | +45.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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-hel1-18, 2026-09-25 19:58:55 → 2026-09-25 21:03:32, 3877 s, peak 4.61 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