naphthalene+CH3+Cl C11H9Cl
B_0e3176269f · SMILES ClCc1ccc2ccccc2c1 · InChIKey MPCHQYWZAVTABQ-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 1312 cm⁻¹ (7.6 µm), 74 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 | 36.3 | 1.14 | 71.4 | +35.1 |
| 2 | 76.2 | 1.15 | 92.7 | +16.5 |
| 3 | 169.3 | 2.04 | 178.1 | +8.8 |
| 4 | 185.8 | 1.05 | 191.3 | +5.5 |
| 5 | 254.0 | 1.65 | 257.8 | +3.8 |
| 6 | 312.9 | 2.55 | 319.5 | +6.6 |
| 7 | 401.3 | 0.63 | 408.0 | +6.7 |
| 8 | 407.4 | 2.19 | 414.1 | +6.7 |
| 9 | 471.1 | 4.41 | 478.5 | +7.3 |
| 10 | 493.7 | 8.81 | 494.3 | +0.6 |
| 11 | 526.7 | 0.49 | 531.1 | +4.4 |
| 12 | 535.6 | 15.24 | 546.4 | +10.8 |
| 13 | 625.8 | 21.21 | 636.5 | +10.7 |
| 14 | 642.6 | 5.92 | 651.9 | +9.2 |
| 15 | 700.7 | 49.05 | 713.7 | +13.0 |
| 16 | 730.3 | 18.27 | 739.0 | +8.8 |
| 17 | 768.4 | 41.55 | 776.5 | +8.2 |
| 18 | 784.1 | 0.80 | 792.9 | +8.8 |
| 19 | 785.5 | 2.30 | 796.5 | +11.0 |
| 20 | 837.3 | 19.47 | 846.9 | +9.5 |
| 21 | 878.5 | 10.59 | 889.5 | +11.0 |
| 22 | 890.3 | 3.59 | 897.0 | +6.6 |
| 23 | 913.6 | 4.18 | 927.7 | +14.2 |
| 24 | 945.5 | 1.78 | 950.7 | +5.3 |
| 25 | 957.6 | 2.71 | 984.0 | +26.3 |
| 26 | 971.1 | 0.68 | 991.6 | +20.4 |
| 27 | 981.7 | 0.52 | 997.5 | +15.8 |
| 28 | 992.6 | 0.00 | 1020.3 | +27.7 |
| 29 | 1051.9 | 2.22 | 1061.6 | +9.8 |
| 30 | 1156.9 | 4.89 | 1158.6 | +1.7 |
| 31 | 1179.3 | 1.87 | 1168.0 | -11.4 |
| 32 | 1187.1 | 0.80 | 1191.1 | +4.0 |
| 33 | 1195.6 | 0.16 | 1202.5 | +6.9 |
| 34 | 1207.7 | 10.75 | 1216.2 | +8.5 |
| 35 | 1251.5 | 1.00 | 1251.9 | +0.5 |
| 36 | 1289.4 | 0.71 | 1296.5 | +7.1 |
| 37 | 1299.8 | 7.68 | 1307.2 | +7.5 |
| 38 | 1312.5 | 73.65 | 1329.7 | +17.3 |
| 39 | 1406.7 | 2.63 | 1400.3 | -6.4 |
| 40 | 1414.1 | 2.38 | 1416.0 | +1.9 |
| 41 | 1426.3 | 0.62 | 1430.5 | +4.2 |
| 42 | 1488.6 | 0.66 | 1504.0 | +15.4 |
| 43 | 1514.6 | 2.44 | 1517.4 | +2.8 |
| 44 | 1521.0 | 1.32 | 1537.3 | +16.2 |
| 45 | 1564.3 | 5.29 | 1592.1 | +27.9 |
| 46 | 1628.7 | 0.09 | 1660.2 | +31.5 |
| 47 | 1662.5 | 4.45 | 1690.1 | +27.5 |
| 48 | 1689.1 | 0.56 | 1736.7 | +47.6 |
| 49 | 3111.8 | 17.45 | 3154.3 | +42.5 |
| 50 | 3172.3 | 1.51 | 3220.2 | +47.9 |
| 51 | 3176.7 | 7.80 | 3222.1 | +45.3 |
| 52 | 3179.1 | 7.87 | 3223.1 | +44.0 |
| 53 | 3181.2 | 7.66 | 3224.6 | +43.5 |
| 54 | 3183.9 | 0.05 | 3226.8 | +42.9 |
| 55 | 3196.7 | 25.12 | 3239.7 | +43.0 |
| 56 | 3199.8 | 26.22 | 3242.6 | +42.8 |
| 57 | 3209.7 | 28.36 | 3252.4 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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 10:52:43 → 2026-09-26 11:33:47, 2464 s, peak 3.88 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