naphthalene+Cl+CONH2 C11H8ClNO
B_0ef632ecba · SMILES NC(=O)c1cccc2ccc(Cl)cc12 · InChIKey LDVQSLZIJHANOF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1778 cm⁻¹ (5.6 µm), 230 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)
60 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 | 62.5 | 5.48 | 89.3 | +26.7 |
| 2 | 79.6 | 1.16 | 96.8 | +17.2 |
| 3 | 133.2 | 2.69 | 147.3 | +14.0 |
| 4 | 143.3 | 0.91 | 153.7 | +10.4 |
| 5 | 194.3 | 0.65 | 206.1 | +11.8 |
| 6 | 260.4 | 6.28 | 270.4 | +10.0 |
| 7 | 275.7 | 1.21 | 288.9 | +13.2 |
| 8 | 331.5 | 0.14 | 336.1 | +4.6 |
| 9 | 365.4 | 0.67 | 371.8 | +6.4 |
| 10 | 395.1 | 7.22 | 403.6 | +8.6 |
| 11 | 409.5 | 169.05 | 426.2 | +16.8 |
| 12 | 425.0 | 33.06 | 436.5 | +11.5 |
| 13 | 471.8 | 7.92 | 479.4 | +7.6 |
| 14 | 511.4 | 2.44 | 518.0 | +6.6 |
| 15 | 528.9 | 3.62 | 542.5 | +13.7 |
| 16 | 574.8 | 4.55 | 583.3 | +8.5 |
| 17 | 577.5 | 27.34 | 591.4 | +13.9 |
| 18 | 611.9 | 32.26 | 622.5 | +10.6 |
| 19 | 645.9 | 11.62 | 653.1 | +7.2 |
| 20 | 660.8 | 10.27 | 676.8 | +15.9 |
| 21 | 712.6 | 3.88 | 720.7 | +8.1 |
| 22 | 760.5 | 4.04 | 777.3 | +16.7 |
| 23 | 773.1 | 19.79 | 785.3 | +12.2 |
| 24 | 806.5 | 15.38 | 823.1 | +16.5 |
| 25 | 852.9 | 36.72 | 867.0 | +14.1 |
| 26 | 859.1 | 31.40 | 870.2 | +11.1 |
| 27 | 863.4 | 14.22 | 874.2 | +10.9 |
| 28 | 920.1 | 12.27 | 936.5 | +16.3 |
| 29 | 942.2 | 0.45 | 966.3 | +24.2 |
| 30 | 964.2 | 0.03 | 993.6 | +29.4 |
| 31 | 985.3 | 1.49 | 1017.0 | +31.6 |
| 32 | 1020.5 | 10.68 | 1031.8 | +11.3 |
| 33 | 1097.0 | 4.97 | 1103.7 | +6.6 |
| 34 | 1111.3 | 7.74 | 1123.0 | +11.7 |
| 35 | 1115.3 | 32.17 | 1129.5 | +14.2 |
| 36 | 1179.6 | 1.26 | 1171.1 | -8.5 |
| 37 | 1187.8 | 11.32 | 1185.1 | -2.7 |
| 38 | 1230.8 | 31.50 | 1226.4 | -4.5 |
| 39 | 1250.2 | 1.55 | 1250.8 | +0.5 |
| 40 | 1290.9 | 13.53 | 1295.7 | +4.8 |
| 41 | 1350.1 | 157.16 | 1357.8 | +7.7 |
| 42 | 1376.3 | 85.45 | 1379.6 | +3.3 |
| 43 | 1408.0 | 6.27 | 1411.7 | +3.7 |
| 44 | 1411.3 | 5.93 | 1422.1 | +10.7 |
| 45 | 1485.5 | 21.09 | 1495.7 | +10.2 |
| 46 | 1487.5 | 10.83 | 1509.2 | +21.7 |
| 47 | 1549.0 | 31.15 | 1578.5 | +29.5 |
| 48 | 1625.6 | 14.46 | 1656.2 | +30.7 |
| 49 | 1639.2 | 141.38 | 1662.1 | +22.9 |
| 50 | 1646.1 | 37.84 | 1672.5 | +26.4 |
| 51 | 1668.7 | 17.19 | 1715.3 | +46.6 |
| 52 | 1777.7 | 229.68 | 1810.2 | +32.5 |
| 53 | 3184.1 | 0.60 | 3227.9 | +43.8 |
| 54 | 3190.4 | 8.36 | 3233.5 | +43.1 |
| 55 | 3199.5 | 15.42 | 3243.2 | +43.8 |
| 56 | 3213.0 | 19.26 | 3256.3 | +43.3 |
| 57 | 3226.6 | 5.59 | 3268.9 | +42.4 |
| 58 | 3265.8 | 9.68 | 3309.7 | +43.9 |
| 59 | 3576.6 | 43.68 | 3625.0 | +48.4 |
| 60 | 3699.3 | 26.64 | 3748.2 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-26 13:13:31 → 2026-09-26 14:12:55, 3563 s, peak 4.66 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