naphthalene+COOH+vinyl C13H10O2
B_3dcbd985e3 · SMILES C=Cc1ccc2c(C(=O)O)cccc2c1 · InChIKey RGCDIBIGIAYJPB-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 1802 cm⁻¹ (5.5 µm), 350 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 | 15.2 | 0.00 | 68.1 | +52.9 |
| 2 | 31.0 | 0.05 | 76.2 | +45.2 |
| 3 | 86.2 | 0.04 | 97.3 | +11.0 |
| 4 | 128.4 | 0.88 | 142.7 | +14.3 |
| 5 | 157.7 | 0.14 | 166.4 | +8.7 |
| 6 | 220.7 | 1.55 | 227.8 | +7.2 |
| 7 | 224.8 | 0.43 | 232.8 | +8.1 |
| 8 | 274.6 | 0.12 | 281.4 | +6.9 |
| 9 | 329.1 | 4.02 | 337.5 | +8.4 |
| 10 | 369.6 | 2.76 | 373.3 | +3.6 |
| 11 | 404.1 | 4.10 | 417.7 | +13.7 |
| 12 | 440.0 | 0.90 | 445.0 | +5.1 |
| 13 | 472.6 | 5.84 | 476.9 | +4.2 |
| 14 | 492.8 | 2.40 | 502.8 | +10.0 |
| 15 | 516.7 | 4.28 | 529.3 | +12.6 |
| 16 | 544.0 | 2.15 | 548.2 | +4.2 |
| 17 | 568.8 | 17.32 | 574.8 | +6.0 |
| 18 | 601.3 | 8.67 | 617.3 | +16.0 |
| 19 | 642.6 | 58.08 | 651.9 | +9.3 |
| 20 | 646.4 | 51.93 | 680.3 | +33.9 |
| 21 | 707.9 | 12.09 | 714.1 | +6.2 |
| 22 | 712.0 | 1.73 | 720.8 | +8.8 |
| 23 | 731.9 | 19.21 | 740.1 | +8.2 |
| 24 | 767.0 | 49.40 | 787.6 | +20.6 |
| 25 | 780.9 | 14.14 | 792.9 | +11.9 |
| 26 | 828.2 | 6.76 | 843.2 | +15.0 |
| 27 | 846.1 | 1.32 | 853.3 | +7.2 |
| 28 | 857.6 | 27.52 | 872.6 | +15.0 |
| 29 | 902.1 | 16.81 | 927.3 | +25.2 |
| 30 | 926.7 | 35.93 | 946.4 | +19.7 |
| 31 | 937.7 | 6.88 | 962.8 | +25.1 |
| 32 | 960.9 | 0.34 | 983.7 | +22.8 |
| 33 | 981.0 | 0.42 | 1010.1 | +29.1 |
| 34 | 995.2 | 1.06 | 1022.5 | +27.3 |
| 35 | 1017.0 | 0.55 | 1026.4 | +9.4 |
| 36 | 1035.3 | 14.42 | 1050.4 | +15.1 |
| 37 | 1084.8 | 11.80 | 1089.2 | +4.3 |
| 38 | 1102.3 | 50.23 | 1108.0 | +5.8 |
| 39 | 1162.5 | 76.25 | 1171.0 | +8.5 |
| 40 | 1195.8 | 69.95 | 1199.1 | +3.3 |
| 41 | 1205.2 | 3.46 | 1207.4 | +2.2 |
| 42 | 1215.3 | 110.97 | 1220.4 | +5.2 |
| 43 | 1237.3 | 40.17 | 1233.2 | -4.2 |
| 44 | 1258.6 | 35.64 | 1270.6 | +11.9 |
| 45 | 1300.4 | 3.25 | 1309.3 | +8.9 |
| 46 | 1350.0 | 0.21 | 1355.2 | +5.2 |
| 47 | 1386.1 | 68.39 | 1380.1 | -6.1 |
| 48 | 1391.7 | 0.76 | 1397.3 | +5.6 |
| 49 | 1408.5 | 14.32 | 1417.2 | +8.7 |
| 50 | 1420.1 | 29.23 | 1436.6 | +16.5 |
| 51 | 1467.6 | 2.54 | 1476.1 | +8.5 |
| 52 | 1480.3 | 1.15 | 1490.2 | +9.9 |
| 53 | 1514.5 | 8.41 | 1530.7 | +16.2 |
| 54 | 1556.9 | 40.49 | 1584.9 | +28.1 |
| 55 | 1622.2 | 24.19 | 1655.3 | +33.0 |
| 56 | 1649.8 | 1.53 | 1678.2 | +28.3 |
| 57 | 1675.6 | 0.45 | 1724.5 | +48.8 |
| 58 | 1714.0 | 7.43 | 1745.4 | +31.4 |
| 59 | 1802.2 | 349.95 | 1836.0 | +33.8 |
| 60 | 3151.6 | 18.98 | 3195.1 | +43.5 |
| 61 | 3170.8 | 3.54 | 3211.5 | +40.8 |
| 62 | 3181.9 | 17.03 | 3225.3 | +43.4 |
| 63 | 3183.0 | 3.56 | 3226.8 | +43.8 |
| 64 | 3189.2 | 14.21 | 3233.7 | +44.4 |
| 65 | 3207.5 | 20.38 | 3249.7 | +42.2 |
| 66 | 3233.9 | 2.10 | 3277.1 | +43.1 |
| 67 | 3249.0 | 15.52 | 3293.2 | +44.3 |
| 68 | 3279.6 | 3.20 | 3324.6 | +45.0 |
| 69 | 3681.8 | 75.22 | 3722.7 | +40.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 9 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-hel1-21, 2026-09-29 11:25:03 → 2026-09-29 12:46:49, 4905 s, peak 5.41 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