naphthalene+OH+vinyl C12H10O
B_63b9e3fd7c · SMILES C=Cc1ccc2c(O)cccc2c1 · InChIKey SSVJEUPQWPCKOG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1318 cm⁻¹ (7.6 µm), 90 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 | 28.5 | 0.04 | 73.6 | +45.1 |
| 2 | 111.5 | 1.51 | 118.7 | +7.3 |
| 3 | 146.2 | 1.55 | 161.5 | +15.3 |
| 4 | 174.1 | 0.99 | 181.0 | +6.8 |
| 5 | 260.6 | 1.63 | 266.1 | +5.5 |
| 6 | 273.3 | 4.71 | 279.2 | +5.9 |
| 7 | 279.7 | 3.02 | 288.7 | +9.0 |
| 8 | 368.7 | 114.79 | 420.9 | +52.2 |
| 9 | 426.1 | 0.20 | 442.4 | +16.3 |
| 10 | 438.2 | 0.54 | 447.7 | +9.6 |
| 11 | 461.0 | 7.25 | 465.8 | +4.8 |
| 12 | 487.7 | 0.42 | 491.9 | +4.2 |
| 13 | 492.8 | 1.34 | 504.6 | +11.8 |
| 14 | 543.3 | 4.33 | 547.3 | +4.0 |
| 15 | 588.6 | 0.22 | 593.6 | +5.0 |
| 16 | 594.4 | 0.13 | 603.3 | +8.9 |
| 17 | 626.1 | 1.94 | 640.2 | +14.1 |
| 18 | 699.4 | 5.16 | 705.0 | +5.6 |
| 19 | 711.1 | 1.92 | 719.7 | +8.6 |
| 20 | 738.9 | 1.38 | 746.0 | +7.1 |
| 21 | 768.0 | 28.48 | 781.7 | +13.8 |
| 22 | 797.9 | 18.38 | 813.4 | +15.5 |
| 23 | 849.1 | 0.09 | 861.2 | +12.1 |
| 24 | 852.3 | 26.34 | 868.4 | +16.1 |
| 25 | 854.9 | 16.36 | 872.9 | +18.0 |
| 26 | 906.7 | 12.96 | 923.2 | +16.5 |
| 27 | 923.0 | 37.31 | 955.7 | +32.7 |
| 28 | 948.5 | 2.00 | 957.6 | +9.1 |
| 29 | 957.9 | 1.03 | 995.4 | +37.6 |
| 30 | 972.4 | 0.24 | 1002.5 | +30.0 |
| 31 | 1035.4 | 14.65 | 1053.8 | +18.4 |
| 32 | 1059.8 | 35.47 | 1068.7 | +8.8 |
| 33 | 1088.5 | 30.22 | 1091.5 | +3.1 |
| 34 | 1111.5 | 20.58 | 1120.4 | +8.9 |
| 35 | 1182.6 | 5.28 | 1177.5 | -5.1 |
| 36 | 1192.2 | 33.36 | 1192.9 | +0.7 |
| 37 | 1199.6 | 0.40 | 1209.8 | +10.2 |
| 38 | 1236.0 | 38.18 | 1232.7 | -3.3 |
| 39 | 1265.6 | 21.79 | 1275.9 | +10.3 |
| 40 | 1289.6 | 36.75 | 1297.2 | +7.6 |
| 41 | 1318.4 | 90.22 | 1325.6 | +7.2 |
| 42 | 1352.6 | 0.12 | 1359.3 | +6.7 |
| 43 | 1411.1 | 2.60 | 1405.4 | -5.7 |
| 44 | 1416.8 | 14.91 | 1426.7 | +10.0 |
| 45 | 1431.9 | 52.32 | 1436.1 | +4.1 |
| 46 | 1475.8 | 2.21 | 1480.7 | +4.9 |
| 47 | 1497.3 | 22.07 | 1514.4 | +17.1 |
| 48 | 1516.9 | 2.07 | 1533.8 | +16.8 |
| 49 | 1564.6 | 9.69 | 1592.2 | +27.6 |
| 50 | 1630.2 | 56.50 | 1662.4 | +32.3 |
| 51 | 1658.6 | 38.30 | 1688.1 | +29.5 |
| 52 | 1683.1 | 16.05 | 1732.8 | +49.7 |
| 53 | 1714.1 | 9.05 | 1745.4 | +31.3 |
| 54 | 3149.0 | 20.93 | 3192.9 | +43.9 |
| 55 | 3168.0 | 19.99 | 3210.8 | +42.9 |
| 56 | 3170.1 | 3.80 | 3212.1 | +42.0 |
| 57 | 3183.1 | 18.07 | 3227.0 | +43.9 |
| 58 | 3186.1 | 1.05 | 3230.3 | +44.2 |
| 59 | 3190.1 | 17.89 | 3234.3 | +44.2 |
| 60 | 3205.4 | 27.85 | 3248.6 | +43.1 |
| 61 | 3226.4 | 6.46 | 3269.9 | +43.5 |
| 62 | 3247.8 | 16.64 | 3292.3 | +44.6 |
| 63 | 3752.6 | 51.27 | 3792.3 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-16, 2026-09-30 00:18:56 → 2026-09-30 01:14:10, 3313 s, peak 4.27 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