naphthalene+COOH+SH C11H8O2S
B_0f33d4114d · SMILES O=C(O)c1cccc2cc(S)ccc12 · InChIKey BNNAQCRWIYVKAA-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1804 cm⁻¹ (5.5 µm), 339 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 | 16.0 | 0.00 | 74.2 | +58.2 |
| 2 | 56.6 | 18.67 | 83.8 | +27.2 |
| 3 | 74.3 | 7.08 | 137.1 | +62.8 |
| 4 | 122.6 | 2.20 | 173.0 | +50.4 |
| 5 | 163.8 | 0.71 | 210.1 | +46.3 |
| 6 | 217.3 | 2.21 | 225.3 | +8.0 |
| 7 | 248.8 | 0.86 | 258.1 | +9.3 |
| 8 | 274.3 | 0.12 | 288.4 | +14.0 |
| 9 | 321.4 | 2.24 | 330.4 | +9.0 |
| 10 | 371.9 | 2.84 | 377.0 | +5.0 |
| 11 | 406.0 | 3.23 | 417.5 | +11.5 |
| 12 | 415.0 | 2.77 | 424.7 | +9.7 |
| 13 | 497.7 | 1.72 | 508.7 | +11.0 |
| 14 | 509.2 | 4.10 | 518.7 | +9.5 |
| 15 | 526.2 | 5.11 | 539.4 | +13.2 |
| 16 | 551.0 | 6.82 | 557.0 | +6.1 |
| 17 | 618.0 | 30.19 | 627.5 | +9.5 |
| 18 | 623.9 | 27.05 | 645.1 | +21.2 |
| 19 | 649.9 | 59.11 | 671.7 | +21.8 |
| 20 | 663.4 | 17.56 | 683.2 | +19.8 |
| 21 | 727.0 | 25.40 | 737.8 | +10.8 |
| 22 | 763.9 | 0.68 | 777.2 | +13.3 |
| 23 | 767.1 | 56.29 | 787.4 | +20.3 |
| 24 | 823.0 | 25.35 | 835.2 | +12.3 |
| 25 | 834.6 | 11.83 | 844.0 | +9.4 |
| 26 | 837.6 | 11.47 | 851.3 | +13.7 |
| 27 | 891.9 | 18.75 | 908.6 | +16.7 |
| 28 | 894.7 | 26.32 | 919.3 | +24.6 |
| 29 | 952.7 | 9.74 | 975.1 | +22.4 |
| 30 | 959.6 | 0.29 | 985.6 | +26.0 |
| 31 | 973.0 | 0.27 | 1001.5 | +28.5 |
| 32 | 996.6 | 1.14 | 1023.2 | +26.5 |
| 33 | 1015.8 | 1.48 | 1025.8 | +10.0 |
| 34 | 1099.1 | 51.64 | 1109.3 | +10.2 |
| 35 | 1126.3 | 14.65 | 1145.9 | +19.6 |
| 36 | 1169.5 | 113.49 | 1182.1 | +12.6 |
| 37 | 1201.5 | 31.74 | 1202.5 | +1.0 |
| 38 | 1217.4 | 118.58 | 1212.1 | -5.4 |
| 39 | 1235.6 | 33.48 | 1235.4 | -0.1 |
| 40 | 1251.2 | 58.37 | 1270.0 | +18.8 |
| 41 | 1297.1 | 1.85 | 1308.5 | +11.3 |
| 42 | 1383.6 | 61.79 | 1377.4 | -6.2 |
| 43 | 1389.7 | 6.62 | 1393.9 | +4.2 |
| 44 | 1407.1 | 13.86 | 1417.0 | +10.0 |
| 45 | 1409.2 | 25.42 | 1429.5 | +20.3 |
| 46 | 1469.8 | 2.56 | 1484.3 | +14.5 |
| 47 | 1506.7 | 28.94 | 1522.0 | +15.3 |
| 48 | 1550.0 | 34.63 | 1581.1 | +31.1 |
| 49 | 1621.8 | 33.54 | 1656.5 | +34.7 |
| 50 | 1644.4 | 5.39 | 1672.3 | +27.8 |
| 51 | 1669.4 | 32.68 | 1716.4 | +47.0 |
| 52 | 1803.8 | 338.90 | 1837.3 | +33.6 |
| 53 | 2693.2 | 11.40 | 2738.0 | +44.8 |
| 54 | 3184.5 | 0.43 | 3228.7 | +44.2 |
| 55 | 3189.4 | 10.34 | 3232.7 | +43.3 |
| 56 | 3192.4 | 9.40 | 3235.8 | +43.3 |
| 57 | 3208.3 | 20.33 | 3250.6 | +42.4 |
| 58 | 3234.9 | 1.79 | 3278.3 | +43.4 |
| 59 | 3280.6 | 4.76 | 3325.4 | +44.8 |
| 60 | 3681.7 | 75.36 | 3722.6 | +40.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-26 17:14:53 → 2026-09-26 18:14:02, 3549 s, peak 4.62 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