naphthalene+COOH+COOH C12H8O4
B_3d316fc256 · SMILES O=C(O)c1cccc2c(C(=O)O)cccc12 · InChIKey DFFZOPXDTCDZDP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1807 cm⁻¹ (5.5 µm), 352 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)
66 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 | 18.2 | 0.00 | 59.7 | +41.5 |
| 2 | 41.2 | 0.59 | 77.1 | +35.8 |
| 3 | 52.2 | 1.14 | 87.4 | +35.2 |
| 4 | 144.2 | 0.15 | 160.5 | +16.3 |
| 5 | 177.8 | 1.11 | 191.5 | +13.7 |
| 6 | 189.4 | 1.93 | 202.1 | +12.7 |
| 7 | 228.4 | 2.83 | 236.0 | +7.6 |
| 8 | 244.7 | 1.56 | 253.8 | +9.1 |
| 9 | 333.6 | 1.60 | 341.8 | +8.2 |
| 10 | 352.1 | 5.75 | 360.7 | +8.6 |
| 11 | 388.9 | 1.60 | 395.2 | +6.3 |
| 12 | 416.4 | 4.46 | 421.1 | +4.7 |
| 13 | 428.9 | 0.24 | 443.2 | +14.3 |
| 14 | 478.6 | 0.89 | 490.4 | +11.8 |
| 15 | 517.7 | 4.78 | 530.0 | +12.3 |
| 16 | 553.8 | 5.20 | 559.5 | +5.7 |
| 17 | 569.1 | 9.19 | 577.0 | +7.9 |
| 18 | 586.9 | 9.50 | 593.7 | +6.8 |
| 19 | 593.4 | 73.98 | 619.9 | +26.5 |
| 20 | 624.4 | 5.04 | 657.7 | +33.3 |
| 21 | 646.3 | 134.43 | 663.9 | +17.5 |
| 22 | 665.7 | 110.87 | 696.6 | +30.9 |
| 23 | 695.3 | 10.15 | 708.0 | +12.7 |
| 24 | 753.0 | 1.82 | 762.8 | +9.8 |
| 25 | 762.8 | 1.44 | 782.5 | +19.7 |
| 26 | 784.6 | 90.73 | 802.6 | +18.0 |
| 27 | 806.0 | 1.02 | 810.2 | +4.1 |
| 28 | 828.5 | 36.84 | 841.0 | +12.5 |
| 29 | 841.6 | 18.21 | 852.8 | +11.3 |
| 30 | 859.9 | 0.57 | 871.8 | +12.0 |
| 31 | 863.4 | 0.62 | 874.7 | +11.3 |
| 32 | 957.7 | 0.20 | 980.9 | +23.2 |
| 33 | 976.2 | 0.26 | 996.0 | +19.8 |
| 34 | 1000.5 | 0.64 | 1029.7 | +29.2 |
| 35 | 1015.1 | 1.13 | 1043.0 | +27.9 |
| 36 | 1062.7 | 55.74 | 1075.0 | +12.4 |
| 37 | 1100.1 | 25.18 | 1102.4 | +2.3 |
| 38 | 1133.7 | 42.07 | 1143.4 | +9.8 |
| 39 | 1157.7 | 335.97 | 1172.1 | +14.4 |
| 40 | 1194.4 | 137.12 | 1203.7 | +9.4 |
| 41 | 1212.3 | 76.43 | 1221.5 | +9.2 |
| 42 | 1219.3 | 104.93 | 1232.7 | +13.4 |
| 43 | 1239.8 | 103.14 | 1244.1 | +4.3 |
| 44 | 1244.4 | 30.26 | 1256.0 | +11.6 |
| 45 | 1274.9 | 16.12 | 1280.7 | +5.8 |
| 46 | 1368.8 | 58.34 | 1365.3 | -3.5 |
| 47 | 1370.6 | 41.40 | 1383.5 | +12.8 |
| 48 | 1390.4 | 43.76 | 1398.5 | +8.1 |
| 49 | 1400.4 | 19.25 | 1418.2 | +17.8 |
| 50 | 1448.5 | 10.41 | 1458.3 | +9.9 |
| 51 | 1458.3 | 37.39 | 1474.3 | +16.0 |
| 52 | 1511.5 | 3.44 | 1527.3 | +15.8 |
| 53 | 1567.0 | 86.38 | 1596.5 | +29.5 |
| 54 | 1629.6 | 1.52 | 1665.4 | +35.8 |
| 55 | 1645.2 | 11.74 | 1669.7 | +24.5 |
| 56 | 1665.0 | 6.81 | 1706.4 | +41.4 |
| 57 | 1802.3 | 230.11 | 1837.2 | +34.9 |
| 58 | 1806.5 | 351.94 | 1839.9 | +33.3 |
| 59 | 3201.3 | 22.45 | 3243.5 | +42.1 |
| 60 | 3201.8 | 4.32 | 3243.8 | +42.0 |
| 61 | 3233.5 | 1.71 | 3276.3 | +42.8 |
| 62 | 3248.4 | 1.11 | 3291.3 | +43.0 |
| 63 | 3273.9 | 10.55 | 3318.8 | +44.9 |
| 64 | 3278.3 | 9.35 | 3324.4 | +46.1 |
| 65 | 3679.6 | 76.95 | 3720.3 | +40.8 |
| 66 | 3701.2 | 91.04 | 3741.0 | +39.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-29 12:44:54 → 2026-09-29 14:19:19, 5664 s, peak 5.68 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