naphthalene+vinyl+SH C12H10S
B_4120ea3621 · SMILES C=Cc1ccc(S)c2ccccc12 · InChIKey KWQTWMBACSHYQW-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 938 cm⁻¹ (10.7 µm), 30 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 | 78.1 | 0.08 | 96.5 | +18.4 |
| 2 | 99.8 | 0.09 | 120.3 | +20.5 |
| 3 | 123.0 | 0.56 | 133.6 | +10.6 |
| 4 | 187.1 | 0.95 | 200.0 | +12.9 |
| 5 | 197.4 | 13.89 | 218.9 | +21.5 |
| 6 | 221.0 | 7.05 | 240.1 | +19.1 |
| 7 | 245.5 | 7.25 | 297.2 | +51.6 |
| 8 | 302.0 | 1.94 | 323.1 | +21.1 |
| 9 | 348.1 | 0.24 | 353.4 | +5.3 |
| 10 | 395.9 | 0.59 | 403.7 | +7.8 |
| 11 | 421.7 | 3.69 | 432.2 | +10.5 |
| 12 | 472.6 | 2.24 | 479.1 | +6.5 |
| 13 | 481.2 | 0.55 | 491.0 | +9.8 |
| 14 | 517.2 | 0.27 | 524.4 | +7.2 |
| 15 | 544.6 | 1.92 | 550.3 | +5.6 |
| 16 | 600.1 | 0.24 | 607.6 | +7.6 |
| 17 | 630.6 | 1.01 | 644.6 | +14.1 |
| 18 | 654.3 | 5.03 | 662.0 | +7.7 |
| 19 | 710.9 | 7.96 | 720.2 | +9.3 |
| 20 | 724.0 | 0.93 | 732.0 | +8.1 |
| 21 | 779.1 | 28.08 | 788.6 | +9.5 |
| 22 | 802.2 | 10.12 | 811.2 | +9.0 |
| 23 | 806.5 | 0.62 | 816.5 | +10.0 |
| 24 | 856.5 | 30.13 | 871.5 | +15.1 |
| 25 | 885.2 | 1.34 | 900.3 | +15.1 |
| 26 | 928.4 | 19.31 | 951.1 | +22.8 |
| 27 | 938.3 | 30.48 | 972.8 | +34.4 |
| 28 | 953.1 | 3.12 | 979.3 | +26.2 |
| 29 | 959.1 | 0.95 | 985.7 | +26.6 |
| 30 | 961.3 | 0.37 | 986.9 | +25.5 |
| 31 | 993.0 | 0.10 | 1019.7 | +26.7 |
| 32 | 1026.9 | 7.26 | 1037.7 | +10.8 |
| 33 | 1038.7 | 15.59 | 1052.3 | +13.6 |
| 34 | 1067.9 | 0.85 | 1073.1 | +5.2 |
| 35 | 1074.9 | 2.66 | 1084.2 | +9.3 |
| 36 | 1161.6 | 6.46 | 1154.7 | -6.9 |
| 37 | 1191.0 | 1.28 | 1190.9 | -0.1 |
| 38 | 1198.0 | 1.95 | 1197.3 | -0.7 |
| 39 | 1233.5 | 5.33 | 1236.3 | +2.8 |
| 40 | 1263.7 | 0.22 | 1265.8 | +2.1 |
| 41 | 1292.1 | 8.87 | 1297.7 | +5.6 |
| 42 | 1344.9 | 0.65 | 1349.2 | +4.3 |
| 43 | 1364.1 | 6.45 | 1359.1 | -5.0 |
| 44 | 1393.9 | 0.37 | 1402.2 | +8.3 |
| 45 | 1410.1 | 12.43 | 1421.3 | +11.2 |
| 46 | 1465.5 | 1.26 | 1470.9 | +5.4 |
| 47 | 1478.7 | 5.97 | 1485.8 | +7.1 |
| 48 | 1498.3 | 1.78 | 1517.5 | +19.2 |
| 49 | 1563.1 | 8.62 | 1591.9 | +28.8 |
| 50 | 1621.2 | 9.44 | 1655.6 | +34.4 |
| 51 | 1632.8 | 2.80 | 1666.5 | +33.7 |
| 52 | 1673.1 | 1.27 | 1712.9 | +39.8 |
| 53 | 1706.3 | 6.53 | 1739.4 | +33.2 |
| 54 | 2652.4 | 24.76 | 2702.3 | +49.9 |
| 55 | 3160.7 | 10.44 | 3201.7 | +41.0 |
| 56 | 3169.3 | 7.13 | 3214.6 | +45.3 |
| 57 | 3187.5 | 3.60 | 3230.4 | +43.0 |
| 58 | 3199.4 | 7.31 | 3242.9 | +43.5 |
| 59 | 3201.8 | 19.50 | 3244.9 | +43.1 |
| 60 | 3214.8 | 9.94 | 3258.3 | +43.5 |
| 61 | 3220.3 | 20.49 | 3265.0 | +44.7 |
| 62 | 3224.3 | 9.21 | 3269.4 | +45.0 |
| 63 | 3247.7 | 16.38 | 3292.0 | +44.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-29 05:47:11 → 2026-09-29 06:46:34, 3562 s, peak 4.56 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