naphthalene+CONH2+SH C11H9NOS
B_6342ef9897 · SMILES NC(=O)c1cc(S)cc2ccccc12 · InChIKey FYKCNHHECJWRDT-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 1780 cm⁻¹ (5.6 µm), 233 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 | 66.4 | 6.69 | 94.2 | +27.8 |
| 2 | 90.0 | 0.60 | 104.3 | +14.3 |
| 3 | 112.0 | 2.27 | 126.2 | +14.2 |
| 4 | 140.9 | 21.25 | 171.9 | +31.0 |
| 5 | 162.2 | 2.25 | 204.3 | +42.1 |
| 6 | 193.0 | 0.66 | 217.9 | +24.9 |
| 7 | 209.3 | 3.38 | 246.6 | +37.3 |
| 8 | 276.2 | 2.25 | 288.1 | +11.9 |
| 9 | 348.9 | 5.00 | 355.4 | +6.5 |
| 10 | 360.3 | 0.09 | 365.5 | +5.2 |
| 11 | 364.6 | 5.00 | 372.9 | +8.2 |
| 12 | 396.5 | 181.34 | 420.5 | +24.0 |
| 13 | 421.3 | 7.30 | 432.8 | +11.5 |
| 14 | 471.9 | 5.74 | 478.5 | +6.6 |
| 15 | 506.4 | 2.82 | 513.0 | +6.6 |
| 16 | 517.7 | 2.21 | 529.8 | +12.2 |
| 17 | 578.1 | 4.29 | 587.4 | +9.3 |
| 18 | 588.6 | 25.50 | 600.9 | +12.3 |
| 19 | 616.2 | 17.36 | 620.7 | +4.6 |
| 20 | 626.6 | 12.72 | 642.0 | +15.4 |
| 21 | 665.2 | 18.16 | 676.0 | +10.8 |
| 22 | 730.7 | 2.40 | 740.2 | +9.5 |
| 23 | 766.5 | 15.42 | 775.4 | +8.8 |
| 24 | 772.1 | 9.81 | 787.2 | +15.1 |
| 25 | 807.5 | 21.57 | 822.7 | +15.2 |
| 26 | 865.5 | 9.85 | 874.4 | +8.9 |
| 27 | 867.3 | 18.25 | 885.0 | +17.7 |
| 28 | 877.5 | 14.84 | 891.7 | +14.2 |
| 29 | 896.3 | 10.49 | 917.3 | +21.1 |
| 30 | 920.6 | 4.15 | 942.5 | +21.9 |
| 31 | 947.6 | 7.11 | 972.6 | +25.0 |
| 32 | 966.1 | 2.04 | 994.8 | +28.8 |
| 33 | 998.2 | 0.26 | 1025.7 | +27.4 |
| 34 | 1017.9 | 9.36 | 1029.5 | +11.6 |
| 35 | 1061.3 | 2.23 | 1070.0 | +8.7 |
| 36 | 1106.2 | 5.15 | 1122.4 | +16.2 |
| 37 | 1138.1 | 20.56 | 1144.6 | +6.5 |
| 38 | 1180.9 | 23.97 | 1178.6 | -2.3 |
| 39 | 1194.0 | 10.69 | 1187.7 | -6.3 |
| 40 | 1236.3 | 17.52 | 1229.5 | -6.8 |
| 41 | 1254.9 | 0.30 | 1256.9 | +2.0 |
| 42 | 1297.5 | 14.80 | 1306.0 | +8.4 |
| 43 | 1359.3 | 213.48 | 1376.7 | +17.3 |
| 44 | 1388.0 | 7.77 | 1379.2 | -8.8 |
| 45 | 1408.4 | 1.53 | 1415.5 | +7.0 |
| 46 | 1421.6 | 12.70 | 1434.9 | +13.3 |
| 47 | 1463.1 | 1.58 | 1478.3 | +15.2 |
| 48 | 1496.4 | 3.08 | 1512.9 | +16.5 |
| 49 | 1555.1 | 21.94 | 1583.4 | +28.3 |
| 50 | 1623.7 | 2.09 | 1655.6 | +31.9 |
| 51 | 1638.7 | 139.26 | 1659.0 | +20.3 |
| 52 | 1640.7 | 73.56 | 1672.2 | +31.5 |
| 53 | 1674.4 | 6.85 | 1717.4 | +43.0 |
| 54 | 1780.1 | 232.89 | 1812.5 | +32.5 |
| 55 | 2695.9 | 10.92 | 2740.5 | +44.6 |
| 56 | 3178.9 | 0.04 | 3222.9 | +44.1 |
| 57 | 3183.3 | 9.42 | 3227.3 | +44.0 |
| 58 | 3192.7 | 20.98 | 3235.7 | +43.0 |
| 59 | 3200.0 | 1.52 | 3245.2 | +45.2 |
| 60 | 3206.8 | 31.53 | 3249.5 | +42.7 |
| 61 | 3254.2 | 3.90 | 3298.8 | +44.6 |
| 62 | 3578.4 | 42.51 | 3627.0 | +48.6 |
| 63 | 3702.1 | 27.16 | 3750.9 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-30 11:20:24 → 2026-09-30 12:25:03, 3879 s, peak 4.9 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