naphthalene+CH3+ethynyl C13H10
B_0c66525a5a · SMILES C#Cc1cccc2cccc(C)c12 · InChIKey LYPBSDMOXFSEFJ-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
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 3494 cm⁻¹ (2.9 µm), 84 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)
63 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 | 54.7 | 0.01 | 75.6 | +20.9 |
| 2 | 153.7 | 0.02 | 173.1 | +19.4 |
| 3 | 167.2 | 0.31 | 183.1 | +16.0 |
| 4 | 197.5 | 3.51 | 213.4 | +15.9 |
| 5 | 233.0 | 1.58 | 250.6 | +17.6 |
| 6 | 248.7 | 0.54 | 275.5 | +26.8 |
| 7 | 304.1 | 0.92 | 314.2 | +10.1 |
| 8 | 380.7 | 0.47 | 388.4 | +7.7 |
| 9 | 388.4 | 0.33 | 404.4 | +16.0 |
| 10 | 470.7 | 0.68 | 477.3 | +6.5 |
| 11 | 480.1 | 0.00 | 487.2 | +7.1 |
| 12 | 484.0 | 0.24 | 494.3 | +10.3 |
| 13 | 512.2 | 2.09 | 525.3 | +13.1 |
| 14 | 548.1 | 0.85 | 552.7 | +4.6 |
| 15 | 553.3 | 40.83 | 576.5 | +23.3 |
| 16 | 568.3 | 2.70 | 619.2 | +50.9 |
| 17 | 608.1 | 3.27 | 637.5 | +29.4 |
| 18 | 631.7 | 42.58 | 643.9 | +12.2 |
| 19 | 637.2 | 1.86 | 672.8 | +35.6 |
| 20 | 660.3 | 1.89 | 679.1 | +18.8 |
| 21 | 772.6 | 2.47 | 784.3 | +11.7 |
| 22 | 786.9 | 29.67 | 801.8 | +14.9 |
| 23 | 801.4 | 1.62 | 806.1 | +4.7 |
| 24 | 807.9 | 3.66 | 816.5 | +8.6 |
| 25 | 837.2 | 38.01 | 858.7 | +21.6 |
| 26 | 904.2 | 0.40 | 928.2 | +24.0 |
| 27 | 927.1 | 0.01 | 954.4 | +27.3 |
| 28 | 970.6 | 0.00 | 988.9 | +18.3 |
| 29 | 976.1 | 2.85 | 1005.2 | +29.1 |
| 30 | 981.8 | 1.07 | 1015.1 | +33.3 |
| 31 | 1040.7 | 1.74 | 1050.6 | +9.9 |
| 32 | 1075.2 | 5.33 | 1076.3 | +1.0 |
| 33 | 1078.4 | 2.66 | 1090.3 | +11.9 |
| 34 | 1134.8 | 2.12 | 1142.5 | +7.7 |
| 35 | 1143.9 | 1.14 | 1154.3 | +10.4 |
| 36 | 1195.5 | 0.18 | 1188.0 | -7.5 |
| 37 | 1201.8 | 2.00 | 1208.5 | +6.7 |
| 38 | 1248.0 | 0.87 | 1237.1 | -10.8 |
| 39 | 1260.1 | 1.32 | 1273.1 | +13.0 |
| 40 | 1293.5 | 4.52 | 1307.6 | +14.1 |
| 41 | 1369.3 | 3.74 | 1358.0 | -11.3 |
| 42 | 1391.9 | 2.46 | 1398.4 | +6.5 |
| 43 | 1409.7 | 10.05 | 1424.9 | +15.3 |
| 44 | 1451.3 | 0.73 | 1464.6 | +13.3 |
| 45 | 1475.2 | 1.17 | 1484.3 | +9.1 |
| 46 | 1503.2 | 0.09 | 1524.7 | +21.5 |
| 47 | 1515.3 | 7.07 | 1524.8 | +9.5 |
| 48 | 1525.8 | 16.89 | 1534.0 | +8.1 |
| 49 | 1561.5 | 3.71 | 1594.3 | +32.7 |
| 50 | 1629.2 | 7.39 | 1665.2 | +36.0 |
| 51 | 1649.3 | 2.95 | 1676.3 | +27.1 |
| 52 | 1668.6 | 3.13 | 1709.1 | +40.5 |
| 53 | 2209.9 | 3.02 | 2249.7 | +39.8 |
| 54 | 3063.4 | 21.55 | 3099.2 | +35.7 |
| 55 | 3129.5 | 19.05 | 3178.7 | +49.1 |
| 56 | 3130.3 | 10.89 | 3180.8 | +50.5 |
| 57 | 3178.6 | 2.35 | 3222.4 | +43.8 |
| 58 | 3182.7 | 2.87 | 3226.5 | +43.8 |
| 59 | 3187.2 | 21.05 | 3230.8 | +43.6 |
| 60 | 3201.6 | 20.46 | 3244.7 | +43.0 |
| 61 | 3205.3 | 36.03 | 3248.3 | +43.0 |
| 62 | 3217.2 | 14.21 | 3260.2 | +43.0 |
| 63 | 3493.6 | 83.51 | 3528.7 | +35.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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, 2026-09-26 09:48:14 → 2026-09-26 10:43:41, 3326 s, peak 4.51 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