naphthalene+Cl+COOH C11H7ClO2
B_080e328832 · SMILES O=C(O)c1cccc2cc(Cl)ccc12 · InChIKey SSQYFWFMNFKLBB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1805 cm⁻¹ (5.5 µm), 333 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)
57 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 | 19.8 | 0.00 | 75.6 | +55.8 |
| 2 | 70.0 | 0.28 | 85.7 | +15.7 |
| 3 | 122.7 | 0.16 | 140.3 | +17.6 |
| 4 | 168.3 | 0.46 | 177.0 | +8.7 |
| 5 | 218.5 | 2.35 | 226.2 | +7.7 |
| 6 | 256.6 | 0.46 | 265.3 | +8.7 |
| 7 | 276.9 | 0.24 | 291.2 | +14.3 |
| 8 | 322.2 | 0.77 | 330.4 | +8.3 |
| 9 | 372.4 | 3.08 | 377.6 | +5.1 |
| 10 | 407.1 | 5.18 | 418.5 | +11.4 |
| 11 | 417.4 | 9.25 | 428.0 | +10.6 |
| 12 | 500.0 | 1.60 | 511.1 | +11.1 |
| 13 | 511.4 | 4.27 | 520.5 | +9.1 |
| 14 | 527.3 | 5.02 | 540.6 | +13.3 |
| 15 | 550.7 | 7.28 | 556.9 | +6.2 |
| 16 | 620.1 | 31.06 | 629.5 | +9.4 |
| 17 | 622.7 | 31.91 | 643.6 | +20.8 |
| 18 | 648.5 | 66.15 | 672.1 | +23.6 |
| 19 | 664.5 | 14.51 | 682.4 | +17.9 |
| 20 | 728.1 | 26.84 | 738.0 | +9.9 |
| 21 | 761.3 | 4.12 | 776.8 | +15.4 |
| 22 | 767.9 | 53.18 | 786.4 | +18.5 |
| 23 | 823.1 | 17.55 | 836.8 | +13.7 |
| 24 | 836.5 | 10.22 | 843.7 | +7.3 |
| 25 | 842.2 | 24.75 | 857.6 | +15.4 |
| 26 | 892.6 | 19.67 | 907.7 | +15.2 |
| 27 | 895.0 | 54.22 | 920.7 | +25.6 |
| 28 | 961.9 | 0.18 | 987.2 | +25.3 |
| 29 | 978.9 | 0.14 | 1007.9 | +29.0 |
| 30 | 999.0 | 1.18 | 1023.7 | +24.7 |
| 31 | 1015.0 | 3.81 | 1026.0 | +11.0 |
| 32 | 1098.1 | 52.18 | 1107.5 | +9.4 |
| 33 | 1119.0 | 23.94 | 1136.1 | +17.1 |
| 34 | 1168.8 | 108.55 | 1179.5 | +10.7 |
| 35 | 1194.7 | 1.51 | 1197.9 | +3.3 |
| 36 | 1211.5 | 131.58 | 1203.0 | -8.4 |
| 37 | 1232.4 | 21.58 | 1232.2 | -0.2 |
| 38 | 1247.8 | 82.45 | 1267.9 | +20.1 |
| 39 | 1291.7 | 1.63 | 1302.9 | +11.3 |
| 40 | 1378.3 | 44.10 | 1373.4 | -4.9 |
| 41 | 1386.7 | 10.32 | 1392.4 | +5.7 |
| 42 | 1405.0 | 4.91 | 1413.3 | +8.2 |
| 43 | 1410.2 | 44.98 | 1429.3 | +19.1 |
| 44 | 1466.8 | 3.29 | 1481.8 | +15.1 |
| 45 | 1505.6 | 36.55 | 1521.3 | +15.8 |
| 46 | 1552.1 | 49.28 | 1583.2 | +31.1 |
| 47 | 1624.5 | 21.00 | 1660.3 | +35.8 |
| 48 | 1644.7 | 7.70 | 1672.0 | +27.3 |
| 49 | 1669.0 | 18.96 | 1715.6 | +46.5 |
| 50 | 1804.7 | 332.79 | 1838.7 | +34.1 |
| 51 | 3187.7 | 3.56 | 3231.1 | +43.4 |
| 52 | 3209.7 | 15.42 | 3252.1 | +42.4 |
| 53 | 3214.1 | 5.20 | 3256.8 | +42.8 |
| 54 | 3220.8 | 2.26 | 3263.1 | +42.2 |
| 55 | 3235.1 | 1.86 | 3278.4 | +43.3 |
| 56 | 3283.0 | 4.99 | 3327.8 | +44.8 |
| 57 | 3681.8 | 77.65 | 3722.4 | +40.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 6 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-hel1-18, 2026-09-25 22:56:09 → 2026-09-25 23:51:28, 3318 s, peak 4.44 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