naphthalene+OH+ethynyl C12H8O
B_1b2efba17c · SMILES C#Cc1cccc2ccc(O)cc12 · InChIKey IMCGPBXSJQJTOK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1210 cm⁻¹ (8.3 µm), 173 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)
57 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 | 92.7 | 0.16 | 110.1 | +17.4 |
| 2 | 129.6 | 0.05 | 148.4 | +18.8 |
| 3 | 145.3 | 1.00 | 161.1 | +15.8 |
| 4 | 195.7 | 0.50 | 211.7 | +16.0 |
| 5 | 291.3 | 5.35 | 305.0 | +13.7 |
| 6 | 301.2 | 0.01 | 314.6 | +13.4 |
| 7 | 388.7 | 15.48 | 404.3 | +15.6 |
| 8 | 398.3 | 1.84 | 406.8 | +8.4 |
| 9 | 404.6 | 107.89 | 458.0 | +53.4 |
| 10 | 449.4 | 5.82 | 467.6 | +18.2 |
| 11 | 459.3 | 3.31 | 469.8 | +10.5 |
| 12 | 502.2 | 4.19 | 507.4 | +5.2 |
| 13 | 524.0 | 8.05 | 529.5 | +5.5 |
| 14 | 539.7 | 40.08 | 561.9 | +22.2 |
| 15 | 548.8 | 2.77 | 597.9 | +49.1 |
| 16 | 588.0 | 0.91 | 603.9 | +15.9 |
| 17 | 594.0 | 9.73 | 634.0 | +40.0 |
| 18 | 634.7 | 41.02 | 689.3 | +54.6 |
| 19 | 680.9 | 0.22 | 698.3 | +17.4 |
| 20 | 718.5 | 3.06 | 724.5 | +6.0 |
| 21 | 731.6 | 10.80 | 735.5 | +3.9 |
| 22 | 759.9 | 9.13 | 774.2 | +14.3 |
| 23 | 797.6 | 2.40 | 814.8 | +17.2 |
| 24 | 848.4 | 62.91 | 867.8 | +19.4 |
| 25 | 862.7 | 9.93 | 884.0 | +21.3 |
| 26 | 875.3 | 0.85 | 884.5 | +9.1 |
| 27 | 923.0 | 0.00 | 954.1 | +31.1 |
| 28 | 946.1 | 8.45 | 955.7 | +9.6 |
| 29 | 960.6 | 0.03 | 993.9 | +33.2 |
| 30 | 973.5 | 0.96 | 1007.4 | +33.9 |
| 31 | 1047.2 | 1.47 | 1057.4 | +10.2 |
| 32 | 1104.0 | 1.97 | 1111.7 | +7.7 |
| 33 | 1170.9 | 8.18 | 1165.4 | -5.5 |
| 34 | 1196.2 | 42.36 | 1194.1 | -2.1 |
| 35 | 1210.1 | 172.69 | 1213.4 | +3.3 |
| 36 | 1238.3 | 46.86 | 1254.4 | +16.1 |
| 37 | 1254.3 | 5.28 | 1258.4 | +4.1 |
| 38 | 1297.0 | 25.63 | 1305.7 | +8.7 |
| 39 | 1322.8 | 29.70 | 1333.9 | +11.1 |
| 40 | 1372.9 | 19.31 | 1361.0 | -11.9 |
| 41 | 1415.6 | 32.82 | 1424.4 | +8.7 |
| 42 | 1434.4 | 2.27 | 1440.9 | +6.6 |
| 43 | 1502.1 | 25.52 | 1514.6 | +12.5 |
| 44 | 1506.3 | 26.41 | 1529.8 | +23.5 |
| 45 | 1576.0 | 26.43 | 1605.0 | +29.0 |
| 46 | 1634.2 | 7.62 | 1670.5 | +36.3 |
| 47 | 1647.1 | 17.35 | 1676.1 | +29.0 |
| 48 | 1684.0 | 144.56 | 1724.8 | +40.7 |
| 49 | 2215.2 | 5.60 | 2253.6 | +38.4 |
| 50 | 3181.5 | 0.89 | 3225.4 | +44.0 |
| 51 | 3186.5 | 15.50 | 3230.3 | +43.8 |
| 52 | 3188.0 | 5.91 | 3232.0 | +44.0 |
| 53 | 3200.7 | 19.01 | 3243.7 | +42.9 |
| 54 | 3215.7 | 18.76 | 3258.4 | +42.7 |
| 55 | 3219.6 | 9.28 | 3262.4 | +42.8 |
| 56 | 3494.1 | 85.81 | 3529.0 | +34.9 |
| 57 | 3744.2 | 40.84 | 3783.6 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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-hel1-14, 2026-09-28 06:42:41 → 2026-09-28 07:33:54, 3073 s, peak 4.06 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