naphthalene+COOH+vinyl C13H10O2
B_26dc6eca4c · SMILES C=Cc1cc2ccccc2cc1C(=O)O · InChIKey ZGXWWMFJARXCPZ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1808 cm⁻¹ (5.5 µm), 367 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)
69 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 | 20.9 | 1.02 | 76.8 | +55.9 |
| 2 | 77.0 | 0.01 | 91.8 | +14.8 |
| 3 | 90.3 | 0.31 | 100.9 | +10.6 |
| 4 | 113.5 | 0.74 | 114.0 | +0.6 |
| 5 | 178.2 | 0.29 | 184.5 | +6.3 |
| 6 | 223.3 | 0.37 | 231.4 | +8.1 |
| 7 | 246.3 | 0.19 | 255.3 | +8.9 |
| 8 | 292.6 | 1.13 | 292.2 | -0.4 |
| 9 | 337.3 | 0.73 | 341.2 | +3.9 |
| 10 | 361.1 | 2.80 | 368.6 | +7.5 |
| 11 | 387.8 | 1.02 | 392.9 | +5.1 |
| 12 | 415.2 | 3.80 | 427.1 | +11.9 |
| 13 | 473.4 | 2.24 | 478.7 | +5.3 |
| 14 | 491.3 | 10.99 | 498.8 | +7.6 |
| 15 | 511.6 | 4.20 | 520.3 | +8.7 |
| 16 | 571.8 | 16.77 | 580.3 | +8.5 |
| 17 | 594.7 | 41.34 | 609.0 | +14.3 |
| 18 | 610.3 | 25.56 | 628.5 | +18.1 |
| 19 | 638.3 | 15.34 | 645.4 | +7.2 |
| 20 | 652.4 | 36.14 | 670.7 | +18.3 |
| 21 | 693.8 | 37.81 | 703.3 | +9.4 |
| 22 | 728.4 | 4.25 | 741.8 | +13.4 |
| 23 | 750.7 | 10.33 | 759.1 | +8.4 |
| 24 | 769.3 | 27.39 | 777.8 | +8.5 |
| 25 | 778.5 | 12.21 | 793.4 | +14.9 |
| 26 | 799.5 | 28.82 | 814.9 | +15.4 |
| 27 | 830.1 | 2.86 | 840.9 | +10.7 |
| 28 | 872.1 | 0.93 | 888.1 | +16.0 |
| 29 | 916.6 | 6.37 | 925.5 | +8.9 |
| 30 | 923.1 | 22.16 | 940.4 | +17.3 |
| 31 | 937.5 | 20.12 | 960.1 | +22.7 |
| 32 | 939.9 | 8.43 | 962.6 | +22.7 |
| 33 | 964.4 | 6.00 | 995.0 | +30.6 |
| 34 | 994.3 | 0.01 | 1021.7 | +27.5 |
| 35 | 1022.2 | 17.88 | 1032.8 | +10.6 |
| 36 | 1038.1 | 42.43 | 1046.0 | +7.9 |
| 37 | 1048.7 | 2.00 | 1059.0 | +10.4 |
| 38 | 1093.0 | 29.74 | 1099.7 | +6.7 |
| 39 | 1154.9 | 130.32 | 1164.4 | +9.5 |
| 40 | 1185.4 | 39.11 | 1172.3 | -13.1 |
| 41 | 1194.9 | 51.94 | 1208.8 | +13.9 |
| 42 | 1209.1 | 153.91 | 1223.0 | +13.9 |
| 43 | 1255.4 | 8.46 | 1254.7 | -0.7 |
| 44 | 1274.8 | 17.08 | 1285.5 | +10.6 |
| 45 | 1311.5 | 3.13 | 1319.3 | +7.8 |
| 46 | 1343.3 | 2.01 | 1346.1 | +2.7 |
| 47 | 1369.7 | 2.43 | 1380.8 | +11.2 |
| 48 | 1382.8 | 98.83 | 1391.6 | +8.8 |
| 49 | 1404.3 | 10.44 | 1406.2 | +1.8 |
| 50 | 1427.2 | 1.61 | 1432.1 | +4.9 |
| 51 | 1466.1 | 0.83 | 1468.9 | +2.8 |
| 52 | 1488.6 | 9.14 | 1507.2 | +18.6 |
| 53 | 1507.2 | 30.03 | 1527.5 | +20.4 |
| 54 | 1545.0 | 8.32 | 1572.1 | +27.1 |
| 55 | 1618.4 | 3.73 | 1650.0 | +31.6 |
| 56 | 1646.0 | 8.58 | 1676.2 | +30.3 |
| 57 | 1679.7 | 16.94 | 1728.0 | +48.3 |
| 58 | 1704.7 | 3.92 | 1737.4 | +32.7 |
| 59 | 1808.2 | 366.77 | 1844.6 | +36.4 |
| 60 | 3164.6 | 7.14 | 3203.5 | +38.9 |
| 61 | 3181.4 | 2.59 | 3224.4 | +43.0 |
| 62 | 3186.1 | 0.54 | 3229.3 | +43.2 |
| 63 | 3197.7 | 4.16 | 3241.3 | +43.6 |
| 64 | 3199.6 | 30.80 | 3242.9 | +43.3 |
| 65 | 3211.0 | 30.92 | 3253.1 | +42.2 |
| 66 | 3227.3 | 1.01 | 3273.3 | +46.0 |
| 67 | 3228.8 | 0.63 | 3274.3 | +45.5 |
| 68 | 3249.2 | 18.35 | 3292.9 | +43.7 |
| 69 | 3701.2 | 85.05 | 3741.3 | +40.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 10 cm⁻¹; wb97x max |Δω| 14 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 21:44:49 → 2026-09-28 23:15:01, 5412 s, peak 5.61 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