naphthalene+CH3+COOH C12H10O2
B_67fb757414 · SMILES Cc1cccc2c(C(=O)O)cccc12 · InChIKey VLEZTIKHFUAVRK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1802 cm⁻¹ (5.5 µm), 336 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 | 37.5 | 1.45 | 78.0 | +40.6 |
| 2 | 67.8 | 0.09 | 88.1 | +20.3 |
| 3 | 173.1 | 0.24 | 187.2 | +14.2 |
| 4 | 178.4 | 0.22 | 194.1 | +15.7 |
| 5 | 200.6 | 1.80 | 221.6 | +21.0 |
| 6 | 211.8 | 0.39 | 232.8 | +21.0 |
| 7 | 255.3 | 3.13 | 269.1 | +13.8 |
| 8 | 294.1 | 0.21 | 300.7 | +6.6 |
| 9 | 360.1 | 4.98 | 368.2 | +8.1 |
| 10 | 382.9 | 3.34 | 389.1 | +6.1 |
| 11 | 444.0 | 0.90 | 457.9 | +13.9 |
| 12 | 482.4 | 0.39 | 491.4 | +9.0 |
| 13 | 498.0 | 1.93 | 503.4 | +5.3 |
| 14 | 506.7 | 1.93 | 511.1 | +4.3 |
| 15 | 550.3 | 1.88 | 560.5 | +10.2 |
| 16 | 576.5 | 6.89 | 586.3 | +9.8 |
| 17 | 596.0 | 20.04 | 603.0 | +7.1 |
| 18 | 614.1 | 37.90 | 636.7 | +22.6 |
| 19 | 663.1 | 51.65 | 692.1 | +29.0 |
| 20 | 685.7 | 43.39 | 697.0 | +11.4 |
| 21 | 754.1 | 3.23 | 762.8 | +8.7 |
| 22 | 775.8 | 40.54 | 796.0 | +20.3 |
| 23 | 802.2 | 1.19 | 806.8 | +4.6 |
| 24 | 813.0 | 66.43 | 823.9 | +10.8 |
| 25 | 845.3 | 0.86 | 860.0 | +14.7 |
| 26 | 857.0 | 4.74 | 867.4 | +10.4 |
| 27 | 873.1 | 0.84 | 883.9 | +10.7 |
| 28 | 917.0 | 0.13 | 933.2 | +16.1 |
| 29 | 957.4 | 0.16 | 977.8 | +20.4 |
| 30 | 986.4 | 1.04 | 1017.9 | +31.6 |
| 31 | 993.4 | 0.86 | 1019.7 | +26.3 |
| 32 | 1023.8 | 1.64 | 1031.8 | +8.0 |
| 33 | 1077.8 | 2.05 | 1083.8 | +6.0 |
| 34 | 1095.2 | 39.97 | 1097.2 | +2.0 |
| 35 | 1122.4 | 4.73 | 1133.9 | +11.5 |
| 36 | 1128.5 | 44.71 | 1140.4 | +12.0 |
| 37 | 1184.0 | 107.32 | 1196.1 | +12.2 |
| 38 | 1211.1 | 69.57 | 1211.5 | +0.4 |
| 39 | 1215.2 | 51.06 | 1224.7 | +9.4 |
| 40 | 1242.2 | 62.92 | 1241.7 | -0.5 |
| 41 | 1257.3 | 12.78 | 1267.7 | +10.4 |
| 42 | 1286.3 | 0.43 | 1299.1 | +12.8 |
| 43 | 1368.4 | 54.09 | 1366.7 | -1.7 |
| 44 | 1385.9 | 3.21 | 1390.6 | +4.7 |
| 45 | 1402.1 | 39.04 | 1417.0 | +15.0 |
| 46 | 1444.2 | 0.18 | 1452.2 | +8.0 |
| 47 | 1451.2 | 1.45 | 1464.9 | +13.7 |
| 48 | 1456.2 | 7.07 | 1469.9 | +13.7 |
| 49 | 1511.8 | 12.73 | 1526.2 | +14.5 |
| 50 | 1516.7 | 6.82 | 1529.5 | +12.8 |
| 51 | 1532.9 | 14.22 | 1541.7 | +8.9 |
| 52 | 1567.1 | 15.92 | 1597.9 | +30.8 |
| 53 | 1635.4 | 37.15 | 1671.3 | +35.8 |
| 54 | 1651.7 | 2.26 | 1679.3 | +27.7 |
| 55 | 1671.7 | 4.62 | 1712.9 | +41.2 |
| 56 | 1802.5 | 335.99 | 1836.3 | +33.8 |
| 57 | 3041.1 | 28.22 | 3077.6 | +36.5 |
| 58 | 3091.0 | 19.46 | 3142.3 | +51.3 |
| 59 | 3128.8 | 17.29 | 3176.4 | +47.6 |
| 60 | 3180.5 | 15.16 | 3223.8 | +43.3 |
| 61 | 3197.7 | 10.58 | 3240.4 | +42.7 |
| 62 | 3198.2 | 24.74 | 3241.0 | +42.9 |
| 63 | 3220.5 | 14.70 | 3264.6 | +44.1 |
| 64 | 3233.2 | 3.12 | 3276.5 | +43.3 |
| 65 | 3280.4 | 4.11 | 3325.8 | +45.4 |
| 66 | 3680.7 | 71.67 | 3721.5 | +40.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 12 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 03:08:40 → 2026-09-30 04:13:55, 3915 s, peak 4.88 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