naphthalene+CN+ethynyl C13H7N
B_168ec38a52 · SMILES C#Cc1cc(C#N)c2ccccc2c1 · InChIKey JBGLULMXQCZSIX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
36 infrared-active bands (500–3500 cm⁻¹); the strongest at 3494 cm⁻¹ (2.9 µm), 97 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)
57 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 | 88.3 | 0.45 | 102.1 | +13.8 |
| 2 | 110.1 | 1.25 | 126.4 | +16.3 |
| 3 | 114.3 | 1.38 | 129.3 | +15.0 |
| 4 | 143.6 | 4.52 | 161.6 | +18.0 |
| 5 | 188.6 | 0.98 | 201.6 | +13.1 |
| 6 | 233.9 | 1.02 | 250.4 | +16.5 |
| 7 | 344.8 | 0.89 | 358.3 | +13.5 |
| 8 | 377.2 | 2.60 | 394.6 | +17.4 |
| 9 | 396.3 | 0.96 | 399.8 | +3.6 |
| 10 | 427.3 | 0.01 | 443.7 | +16.4 |
| 11 | 470.0 | 0.14 | 474.3 | +4.3 |
| 12 | 471.3 | 10.97 | 481.8 | +10.5 |
| 13 | 490.4 | 0.70 | 503.7 | +13.3 |
| 14 | 520.3 | 0.93 | 529.2 | +8.9 |
| 15 | 540.8 | 0.70 | 554.2 | +13.4 |
| 16 | 572.9 | 44.82 | 636.5 | +63.6 |
| 17 | 629.3 | 0.57 | 644.5 | +15.2 |
| 18 | 639.0 | 41.74 | 650.5 | +11.5 |
| 19 | 640.6 | 0.85 | 653.8 | +13.2 |
| 20 | 644.0 | 4.84 | 671.1 | +27.0 |
| 21 | 660.2 | 0.87 | 681.2 | +21.0 |
| 22 | 761.6 | 0.38 | 768.2 | +6.6 |
| 23 | 773.2 | 26.73 | 782.2 | +9.0 |
| 24 | 793.4 | 13.56 | 807.4 | +14.0 |
| 25 | 882.9 | 5.00 | 894.3 | +11.4 |
| 26 | 886.8 | 0.00 | 899.4 | +12.6 |
| 27 | 916.0 | 26.07 | 938.7 | +22.7 |
| 28 | 926.7 | 1.95 | 951.8 | +25.1 |
| 29 | 966.7 | 6.79 | 976.3 | +9.6 |
| 30 | 968.7 | 3.22 | 998.2 | +29.5 |
| 31 | 1001.5 | 0.01 | 1029.8 | +28.3 |
| 32 | 1049.1 | 1.71 | 1058.8 | +9.6 |
| 33 | 1063.7 | 0.41 | 1074.2 | +10.5 |
| 34 | 1160.7 | 0.52 | 1164.4 | +3.7 |
| 35 | 1194.7 | 1.41 | 1179.1 | -15.6 |
| 36 | 1204.8 | 0.94 | 1210.1 | +5.3 |
| 37 | 1256.1 | 1.37 | 1243.2 | -13.0 |
| 38 | 1267.8 | 10.63 | 1268.4 | +0.6 |
| 39 | 1316.2 | 2.61 | 1323.3 | +7.1 |
| 40 | 1379.7 | 7.08 | 1379.4 | -0.3 |
| 41 | 1410.1 | 6.79 | 1414.0 | +3.8 |
| 42 | 1429.2 | 1.02 | 1436.1 | +6.9 |
| 43 | 1455.0 | 3.49 | 1472.0 | +16.9 |
| 44 | 1499.7 | 0.15 | 1515.9 | +16.2 |
| 45 | 1550.0 | 11.25 | 1576.6 | +26.6 |
| 46 | 1618.6 | 2.58 | 1651.4 | +32.8 |
| 47 | 1647.8 | 9.07 | 1681.0 | +33.2 |
| 48 | 1676.4 | 0.25 | 1720.7 | +44.3 |
| 49 | 2229.1 | 0.06 | 2266.8 | +37.8 |
| 50 | 2342.4 | 29.64 | 2382.5 | +40.1 |
| 51 | 3186.9 | 1.06 | 3229.7 | +42.8 |
| 52 | 3197.1 | 5.19 | 3239.7 | +42.6 |
| 53 | 3204.9 | 3.24 | 3248.0 | +43.1 |
| 54 | 3207.9 | 16.47 | 3250.3 | +42.3 |
| 55 | 3217.2 | 18.96 | 3259.2 | +42.0 |
| 56 | 3229.7 | 0.45 | 3271.5 | +41.7 |
| 57 | 3493.7 | 97.05 | 3527.8 | +34.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-28 10:25:44 → 2026-09-28 11:20:31, 3287 s, peak 4.32 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