naphthalene+F+OCH3 C11H9FO
B_147f2de574 · SMILES COc1cc(F)c2ccccc2c1 · InChIKey PYEVFBZSAPALSU-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1345 cm⁻¹ (7.4 µm), 189 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 | 65.5 | 4.01 | 98.8 | +33.3 |
| 2 | 127.6 | 0.68 | 145.3 | +17.7 |
| 3 | 169.7 | 0.00 | 181.7 | +12.0 |
| 4 | 203.9 | 2.46 | 213.2 | +9.3 |
| 5 | 211.8 | 0.42 | 239.2 | +27.4 |
| 6 | 266.7 | 0.53 | 273.6 | +6.9 |
| 7 | 269.6 | 2.20 | 297.3 | +27.7 |
| 8 | 312.5 | 1.07 | 326.4 | +13.9 |
| 9 | 361.6 | 0.10 | 365.9 | +4.3 |
| 10 | 436.7 | 2.29 | 446.4 | +9.8 |
| 11 | 451.0 | 1.70 | 456.9 | +5.9 |
| 12 | 526.8 | 5.29 | 529.5 | +2.7 |
| 13 | 531.9 | 3.30 | 542.2 | +10.3 |
| 14 | 536.7 | 0.62 | 544.0 | +7.2 |
| 15 | 604.1 | 1.88 | 608.8 | +4.6 |
| 16 | 614.4 | 3.28 | 631.9 | +17.5 |
| 17 | 646.0 | 0.02 | 656.1 | +10.1 |
| 18 | 652.0 | 12.72 | 661.4 | +9.4 |
| 19 | 759.4 | 10.68 | 773.1 | +13.7 |
| 20 | 771.4 | 20.48 | 784.2 | +12.8 |
| 21 | 778.0 | 3.70 | 786.0 | +8.0 |
| 22 | 834.9 | 28.89 | 853.0 | +18.1 |
| 23 | 854.7 | 28.32 | 870.6 | +15.9 |
| 24 | 879.9 | 6.61 | 895.8 | +16.0 |
| 25 | 888.9 | 0.91 | 898.5 | +9.7 |
| 26 | 958.1 | 1.46 | 986.2 | +28.0 |
| 27 | 977.0 | 23.90 | 990.3 | +13.3 |
| 28 | 989.7 | 0.04 | 1020.7 | +31.0 |
| 29 | 1049.2 | 8.75 | 1057.9 | +8.7 |
| 30 | 1080.5 | 46.73 | 1091.5 | +11.0 |
| 31 | 1097.3 | 31.24 | 1106.6 | +9.2 |
| 32 | 1176.5 | 46.93 | 1167.9 | -8.7 |
| 33 | 1183.2 | 0.70 | 1184.9 | +1.7 |
| 34 | 1189.0 | 20.98 | 1195.5 | +6.4 |
| 35 | 1202.1 | 69.60 | 1208.8 | +6.7 |
| 36 | 1223.9 | 25.97 | 1220.7 | -3.2 |
| 37 | 1241.8 | 57.05 | 1245.7 | +3.9 |
| 38 | 1283.0 | 23.44 | 1285.1 | +2.1 |
| 39 | 1344.9 | 188.81 | 1332.4 | -12.4 |
| 40 | 1391.6 | 46.04 | 1393.1 | +1.5 |
| 41 | 1419.2 | 1.38 | 1426.6 | +7.4 |
| 42 | 1439.7 | 82.58 | 1447.0 | +7.3 |
| 43 | 1481.3 | 21.55 | 1493.0 | +11.7 |
| 44 | 1501.4 | 19.26 | 1515.7 | +14.3 |
| 45 | 1520.3 | 17.06 | 1534.1 | +13.8 |
| 46 | 1522.6 | 5.45 | 1536.6 | +14.0 |
| 47 | 1534.9 | 34.47 | 1547.3 | +12.4 |
| 48 | 1564.9 | 54.21 | 1594.2 | +29.3 |
| 49 | 1627.3 | 34.14 | 1659.8 | +32.5 |
| 50 | 1664.9 | 72.09 | 1691.5 | +26.5 |
| 51 | 1696.5 | 164.25 | 1741.5 | +45.0 |
| 52 | 3027.0 | 66.13 | 3063.1 | +36.1 |
| 53 | 3087.1 | 42.72 | 3135.3 | +48.2 |
| 54 | 3158.7 | 26.20 | 3201.8 | +43.1 |
| 55 | 3181.2 | 1.15 | 3224.7 | +43.4 |
| 56 | 3193.6 | 14.33 | 3236.8 | +43.2 |
| 57 | 3205.2 | 25.87 | 3248.2 | +43.0 |
| 58 | 3212.0 | 6.66 | 3255.0 | +43.0 |
| 59 | 3221.8 | 14.09 | 3265.0 | +43.2 |
| 60 | 3248.6 | 1.45 | 3292.3 | +43.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 20 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, 2026-09-27 04:05:49 → 2026-09-27 04:56:25, 3036 s, peak 4.11 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