naphthalene+CH3+vinyl C13H12
B_4ed5172f4e · SMILES C=Cc1ccc2ccc(C)cc2c1 · InChIKey UECDFVOIPCCDKD-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
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 918 cm⁻¹ (10.9 µm), 55 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)
69 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 | 48.8 | 0.07 | 75.7 | +26.8 |
| 2 | 87.3 | 0.42 | 122.8 | +35.5 |
| 3 | 122.3 | 0.87 | 138.1 | +15.8 |
| 4 | 132.4 | 0.06 | 163.8 | +31.4 |
| 5 | 171.7 | 0.32 | 179.5 | +7.8 |
| 6 | 275.5 | 0.45 | 279.8 | +4.3 |
| 7 | 279.4 | 2.20 | 285.9 | +6.6 |
| 8 | 283.3 | 0.03 | 295.3 | +12.0 |
| 9 | 368.4 | 0.24 | 371.5 | +3.2 |
| 10 | 414.3 | 0.02 | 424.6 | +10.3 |
| 11 | 421.6 | 1.25 | 427.4 | +5.9 |
| 12 | 463.3 | 0.12 | 467.5 | +4.2 |
| 13 | 487.4 | 10.97 | 492.0 | +4.6 |
| 14 | 526.3 | 1.55 | 539.3 | +13.0 |
| 15 | 560.1 | 2.13 | 561.1 | +1.0 |
| 16 | 620.5 | 0.16 | 634.8 | +14.2 |
| 17 | 648.5 | 2.55 | 651.5 | +2.9 |
| 18 | 691.0 | 1.08 | 696.0 | +5.0 |
| 19 | 721.8 | 0.05 | 732.4 | +10.5 |
| 20 | 769.3 | 0.20 | 778.3 | +9.0 |
| 21 | 780.4 | 1.14 | 793.0 | +12.6 |
| 22 | 792.6 | 0.11 | 800.9 | +8.3 |
| 23 | 811.2 | 0.09 | 822.6 | +11.5 |
| 24 | 854.6 | 35.44 | 869.3 | +14.7 |
| 25 | 881.7 | 5.43 | 896.0 | +14.3 |
| 26 | 917.8 | 54.84 | 942.2 | +24.4 |
| 27 | 924.3 | 2.02 | 958.0 | +33.7 |
| 28 | 958.0 | 0.09 | 971.6 | +13.6 |
| 29 | 962.0 | 1.15 | 979.0 | +17.0 |
| 30 | 969.0 | 0.49 | 986.8 | +17.8 |
| 31 | 971.5 | 4.01 | 998.4 | +26.9 |
| 32 | 1035.3 | 13.57 | 1042.5 | +7.2 |
| 33 | 1038.6 | 7.19 | 1048.2 | +9.6 |
| 34 | 1053.2 | 2.65 | 1056.8 | +3.6 |
| 35 | 1076.4 | 4.57 | 1089.5 | +13.1 |
| 36 | 1165.0 | 2.54 | 1167.5 | +2.5 |
| 37 | 1191.3 | 0.63 | 1176.7 | -14.6 |
| 38 | 1210.2 | 1.20 | 1212.0 | +1.9 |
| 39 | 1216.2 | 3.30 | 1222.8 | +6.6 |
| 40 | 1254.1 | 0.86 | 1253.5 | -0.6 |
| 41 | 1296.8 | 0.49 | 1300.1 | +3.4 |
| 42 | 1303.1 | 5.49 | 1309.8 | +6.7 |
| 43 | 1348.7 | 2.09 | 1352.3 | +3.6 |
| 44 | 1387.2 | 4.17 | 1391.9 | +4.8 |
| 45 | 1415.4 | 3.85 | 1406.8 | -8.7 |
| 46 | 1423.3 | 1.00 | 1429.2 | +5.8 |
| 47 | 1442.9 | 0.69 | 1456.7 | +13.7 |
| 48 | 1456.2 | 1.57 | 1469.2 | +13.0 |
| 49 | 1487.4 | 1.17 | 1499.3 | +11.9 |
| 50 | 1512.2 | 3.22 | 1521.5 | +9.3 |
| 51 | 1513.1 | 5.60 | 1527.8 | +14.7 |
| 52 | 1527.7 | 4.20 | 1539.4 | +11.7 |
| 53 | 1567.8 | 9.11 | 1595.6 | +27.7 |
| 54 | 1619.3 | 0.42 | 1648.4 | +29.1 |
| 55 | 1663.7 | 5.67 | 1692.7 | +29.0 |
| 56 | 1687.7 | 13.43 | 1734.8 | +47.1 |
| 57 | 1711.6 | 20.71 | 1748.2 | +36.5 |
| 58 | 3040.0 | 42.54 | 3075.4 | +35.4 |
| 59 | 3089.9 | 21.31 | 3140.6 | +50.7 |
| 60 | 3126.0 | 15.69 | 3173.1 | +47.1 |
| 61 | 3149.4 | 14.65 | 3193.6 | +44.2 |
| 62 | 3169.9 | 2.32 | 3213.2 | +43.3 |
| 63 | 3172.0 | 1.78 | 3215.2 | +43.2 |
| 64 | 3172.6 | 11.32 | 3216.0 | +43.4 |
| 65 | 3174.0 | 37.63 | 3217.6 | +43.6 |
| 66 | 3179.1 | 3.51 | 3222.7 | +43.6 |
| 67 | 3190.7 | 33.26 | 3234.0 | +43.4 |
| 68 | 3207.8 | 17.82 | 3252.0 | +44.3 |
| 69 | 3249.1 | 17.95 | 3293.8 | +44.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 28 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-hel1-21, 2026-09-30 01:20:27 → 2026-09-30 02:25:33, 3906 s, peak 4.75 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