naphthalene+vinyl+vinyl C14H12
B_3c8ba41624 · SMILES C=Cc1cccc2cccc(C=C)c12 · InChIKey FTUDIUREWUBVKL-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
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 3199 cm⁻¹ (3.1 µm), 52 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)
72 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 | 26.3 | 0.12 | -13.7 | -40.1 |
| 2 | 80.8 | 0.61 | 93.9 | +13.1 |
| 3 | 90.9 | 0.22 | 97.7 | +6.8 |
| 4 | 142.0 | 0.42 | 157.3 | +15.3 |
| 5 | 194.7 | 2.77 | 205.3 | +10.7 |
| 6 | 209.0 | 0.08 | 214.1 | +5.1 |
| 7 | 263.4 | 0.98 | 271.6 | +8.3 |
| 8 | 326.1 | 0.25 | 324.6 | -1.5 |
| 9 | 337.9 | 0.32 | 343.7 | +5.8 |
| 10 | 365.0 | 3.50 | 370.8 | +5.8 |
| 11 | 435.9 | 0.03 | 450.9 | +15.1 |
| 12 | 484.8 | 0.23 | 489.5 | +4.7 |
| 13 | 491.4 | 0.49 | 497.0 | +5.6 |
| 14 | 497.9 | 0.14 | 503.6 | +5.8 |
| 15 | 543.0 | 0.91 | 543.8 | +0.8 |
| 16 | 563.7 | 2.38 | 570.2 | +6.5 |
| 17 | 575.4 | 1.38 | 584.4 | +8.9 |
| 18 | 650.1 | 4.29 | 660.2 | +10.1 |
| 19 | 679.0 | 1.91 | 686.7 | +7.7 |
| 20 | 707.8 | 3.51 | 716.5 | +8.8 |
| 21 | 711.5 | 4.39 | 720.7 | +9.2 |
| 22 | 783.1 | 0.09 | 794.5 | +11.4 |
| 23 | 794.0 | 36.10 | 806.1 | +12.1 |
| 24 | 805.6 | 1.03 | 810.3 | +4.7 |
| 25 | 805.8 | 0.96 | 814.1 | +8.3 |
| 26 | 850.4 | 29.30 | 868.2 | +17.7 |
| 27 | 917.1 | 0.04 | 937.7 | +20.6 |
| 28 | 932.3 | 0.13 | 952.5 | +20.2 |
| 29 | 937.5 | 33.98 | 963.4 | +25.9 |
| 30 | 940.1 | 28.83 | 966.8 | +26.7 |
| 31 | 972.2 | 0.07 | 987.7 | +15.5 |
| 32 | 975.5 | 0.05 | 1001.8 | +26.2 |
| 33 | 983.5 | 1.28 | 1013.0 | +29.5 |
| 34 | 1007.9 | 22.84 | 1021.4 | +13.5 |
| 35 | 1038.4 | 8.67 | 1042.7 | +4.3 |
| 36 | 1057.9 | 13.27 | 1065.1 | +7.3 |
| 37 | 1059.1 | 1.41 | 1070.3 | +11.2 |
| 38 | 1071.6 | 2.85 | 1079.8 | +8.2 |
| 39 | 1133.2 | 0.39 | 1141.7 | +8.5 |
| 40 | 1153.9 | 1.94 | 1161.3 | +7.4 |
| 41 | 1195.5 | 0.00 | 1177.3 | -18.1 |
| 42 | 1203.1 | 3.09 | 1206.1 | +3.0 |
| 43 | 1241.1 | 0.91 | 1228.5 | -12.6 |
| 44 | 1262.0 | 0.00 | 1273.1 | +11.1 |
| 45 | 1294.2 | 0.87 | 1308.2 | +14.0 |
| 46 | 1323.4 | 0.26 | 1328.2 | +4.8 |
| 47 | 1346.4 | 8.99 | 1352.9 | +6.5 |
| 48 | 1375.8 | 2.90 | 1368.4 | -7.5 |
| 49 | 1380.3 | 1.22 | 1388.3 | +8.1 |
| 50 | 1399.9 | 7.41 | 1410.6 | +10.7 |
| 51 | 1461.4 | 3.21 | 1466.7 | +5.3 |
| 52 | 1471.8 | 1.22 | 1478.1 | +6.4 |
| 53 | 1478.5 | 0.77 | 1490.2 | +11.7 |
| 54 | 1501.6 | 0.32 | 1523.2 | +21.6 |
| 55 | 1558.6 | 0.79 | 1589.2 | +30.7 |
| 56 | 1626.4 | 2.81 | 1663.8 | +37.4 |
| 57 | 1653.1 | 2.85 | 1678.6 | +25.5 |
| 58 | 1661.6 | 1.32 | 1703.2 | +41.6 |
| 59 | 1703.3 | 3.53 | 1737.4 | +34.1 |
| 60 | 1705.1 | 10.76 | 1738.8 | +33.6 |
| 61 | 3161.3 | 7.67 | 3200.1 | +38.9 |
| 62 | 3162.8 | 9.92 | 3201.2 | +38.3 |
| 63 | 3176.9 | 0.95 | 3223.1 | +46.2 |
| 64 | 3178.8 | 0.90 | 3225.3 | +46.5 |
| 65 | 3182.4 | 2.89 | 3225.8 | +43.3 |
| 66 | 3197.1 | 3.16 | 3240.5 | +43.4 |
| 67 | 3198.0 | 12.58 | 3241.6 | +43.6 |
| 68 | 3199.2 | 51.85 | 3248.3 | +49.0 |
| 69 | 3211.9 | 25.65 | 3255.3 | +43.3 |
| 70 | 3212.5 | 13.42 | 3255.9 | +43.4 |
| 71 | 3244.5 | 0.01 | 3288.8 | +44.3 |
| 72 | 3245.8 | 39.28 | 3289.8 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 8 cm⁻¹; wb97x max |Δω| 59 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-hel1-14, 2026-09-29 11:21:25 → 2026-09-29 12:44:54, 5008 s, peak 5.6 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest