naphthalene+OCH3+ethynyl C13H10O
B_4b36558d17 · SMILES C#Cc1cccc2cc(OC)ccc12 · InChIKey DVNMNNFBGQCZSE-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 1292 cm⁻¹ (7.7 µm), 154 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)
66 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 | 63.5 | 1.93 | 70.1 | +6.6 |
| 2 | 121.1 | 0.70 | 134.6 | +13.4 |
| 3 | 126.5 | 0.46 | 137.5 | +11.0 |
| 4 | 137.5 | 0.88 | 153.3 | +15.8 |
| 5 | 203.1 | 1.09 | 212.3 | +9.2 |
| 6 | 206.2 | 3.47 | 213.0 | +6.8 |
| 7 | 242.5 | 0.30 | 228.9 | -13.5 |
| 8 | 319.3 | 1.71 | 328.2 | +8.9 |
| 9 | 329.8 | 3.38 | 340.2 | +10.5 |
| 10 | 389.4 | 0.04 | 405.5 | +16.2 |
| 11 | 439.1 | 2.63 | 443.6 | +4.5 |
| 12 | 448.4 | 4.99 | 453.0 | +4.6 |
| 13 | 459.0 | 3.14 | 471.2 | +12.2 |
| 14 | 500.8 | 0.04 | 508.5 | +7.6 |
| 15 | 529.5 | 0.02 | 540.8 | +11.3 |
| 16 | 550.4 | 44.11 | 556.9 | +6.5 |
| 17 | 552.0 | 0.59 | 605.6 | +53.5 |
| 18 | 597.0 | 1.47 | 632.1 | +35.1 |
| 19 | 630.9 | 45.04 | 644.5 | +13.7 |
| 20 | 632.6 | 4.65 | 669.5 | +36.9 |
| 21 | 657.4 | 1.13 | 673.4 | +15.9 |
| 22 | 707.2 | 9.49 | 713.2 | +6.0 |
| 23 | 722.8 | 0.96 | 728.5 | +5.7 |
| 24 | 762.7 | 4.08 | 777.5 | +14.8 |
| 25 | 800.4 | 16.49 | 817.1 | +16.8 |
| 26 | 848.3 | 32.34 | 857.2 | +8.9 |
| 27 | 849.9 | 5.55 | 861.8 | +12.0 |
| 28 | 860.9 | 34.41 | 884.2 | +23.3 |
| 29 | 912.4 | 0.11 | 940.9 | +28.5 |
| 30 | 963.9 | 10.68 | 975.9 | +12.0 |
| 31 | 973.7 | 0.93 | 1003.5 | +29.8 |
| 32 | 975.1 | 0.08 | 1005.9 | +30.8 |
| 33 | 1040.3 | 12.34 | 1049.5 | +9.2 |
| 34 | 1081.4 | 40.94 | 1099.8 | +18.4 |
| 35 | 1103.9 | 4.84 | 1114.0 | +10.0 |
| 36 | 1174.5 | 19.50 | 1177.9 | +3.5 |
| 37 | 1185.9 | 0.80 | 1186.8 | +0.9 |
| 38 | 1200.2 | 10.99 | 1192.0 | -8.2 |
| 39 | 1211.5 | 23.80 | 1210.5 | -1.0 |
| 40 | 1235.3 | 31.58 | 1232.7 | -2.6 |
| 41 | 1253.8 | 36.31 | 1261.7 | +7.8 |
| 42 | 1291.8 | 153.89 | 1299.8 | +8.0 |
| 43 | 1305.4 | 55.51 | 1314.1 | +8.7 |
| 44 | 1381.0 | 4.55 | 1378.3 | -2.7 |
| 45 | 1407.8 | 2.55 | 1417.8 | +10.0 |
| 46 | 1420.0 | 47.55 | 1427.6 | +7.6 |
| 47 | 1482.3 | 66.54 | 1494.4 | +12.1 |
| 48 | 1492.0 | 21.01 | 1500.9 | +8.9 |
| 49 | 1519.6 | 5.82 | 1521.8 | +2.2 |
| 50 | 1523.6 | 23.79 | 1537.7 | +14.1 |
| 51 | 1534.5 | 35.42 | 1540.8 | +6.3 |
| 52 | 1559.5 | 28.51 | 1590.6 | +31.1 |
| 53 | 1631.2 | 5.95 | 1668.2 | +36.9 |
| 54 | 1644.7 | 17.07 | 1673.4 | +28.7 |
| 55 | 1680.8 | 129.77 | 1721.7 | +40.9 |
| 56 | 2217.9 | 3.20 | 2256.7 | +38.8 |
| 57 | 3026.3 | 51.72 | 3062.3 | +35.9 |
| 58 | 3085.4 | 42.39 | 3133.5 | +48.1 |
| 59 | 3159.2 | 29.04 | 3202.2 | +43.0 |
| 60 | 3180.3 | 3.02 | 3224.2 | +43.8 |
| 61 | 3199.2 | 21.23 | 3242.2 | +43.0 |
| 62 | 3206.9 | 1.51 | 3250.3 | +43.4 |
| 63 | 3216.1 | 18.55 | 3259.1 | +43.0 |
| 64 | 3217.2 | 11.21 | 3262.0 | +44.8 |
| 65 | 3221.7 | 7.03 | 3265.3 | +43.6 |
| 66 | 3494.6 | 86.63 | 3529.3 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 29 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, 2026-09-29 10:32:52 → 2026-09-29 11:35:55, 3782 s, peak 4.78 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