naphthalene+NH2+CN C11H8N2
B_0f1689db0d · SMILES N#Cc1cccc2cccc(N)c12 · InChIKey YYSZFCCXQARUOD-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1708 cm⁻¹ (5.9 µm), 124 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 | 64.6 | 3.37 | 77.8 | +13.1 |
| 2 | 147.5 | 0.91 | 165.9 | +18.5 |
| 3 | 170.3 | 6.42 | 187.9 | +17.6 |
| 4 | 198.2 | 0.46 | 210.5 | +12.3 |
| 5 | 247.3 | 3.11 | 256.1 | +8.8 |
| 6 | 302.3 | 8.03 | 309.0 | +6.7 |
| 7 | 350.4 | 19.93 | 370.2 | +19.8 |
| 8 | 397.1 | 2.04 | 402.8 | +5.7 |
| 9 | 415.7 | 25.30 | 432.1 | +16.4 |
| 10 | 463.6 | 197.16 | 470.9 | +7.3 |
| 11 | 478.7 | 8.30 | 487.4 | +8.7 |
| 12 | 482.3 | 3.89 | 490.9 | +8.6 |
| 13 | 494.3 | 70.51 | 500.2 | +5.9 |
| 14 | 538.8 | 11.74 | 548.5 | +9.7 |
| 15 | 544.6 | 0.98 | 553.5 | +8.9 |
| 16 | 591.1 | 0.68 | 601.8 | +10.7 |
| 17 | 633.4 | 1.37 | 644.4 | +11.0 |
| 18 | 650.4 | 2.60 | 663.8 | +13.4 |
| 19 | 653.0 | 0.34 | 664.5 | +11.5 |
| 20 | 764.6 | 29.35 | 779.0 | +14.4 |
| 21 | 773.5 | 6.88 | 786.4 | +12.9 |
| 22 | 798.1 | 2.56 | 801.9 | +3.8 |
| 23 | 818.5 | 2.43 | 826.4 | +7.9 |
| 24 | 832.3 | 51.53 | 850.4 | +18.1 |
| 25 | 864.6 | 0.05 | 889.1 | +24.5 |
| 26 | 926.5 | 0.04 | 952.3 | +25.8 |
| 27 | 963.1 | 0.08 | 995.9 | +32.8 |
| 28 | 985.8 | 0.84 | 1016.0 | +30.3 |
| 29 | 1015.8 | 4.22 | 1028.7 | +12.9 |
| 30 | 1047.7 | 2.77 | 1057.4 | +9.7 |
| 31 | 1105.5 | 3.82 | 1109.1 | +3.6 |
| 32 | 1151.2 | 3.91 | 1157.7 | +6.5 |
| 33 | 1167.2 | 3.04 | 1161.4 | -5.8 |
| 34 | 1199.9 | 1.45 | 1202.0 | +2.1 |
| 35 | 1211.1 | 6.14 | 1214.7 | +3.6 |
| 36 | 1254.2 | 6.11 | 1250.8 | -3.5 |
| 37 | 1268.2 | 8.30 | 1274.0 | +5.8 |
| 38 | 1343.7 | 26.90 | 1336.7 | -7.0 |
| 39 | 1392.5 | 39.68 | 1384.8 | -7.8 |
| 40 | 1398.2 | 33.10 | 1405.9 | +7.8 |
| 41 | 1431.7 | 9.64 | 1448.3 | +16.5 |
| 42 | 1482.6 | 6.39 | 1491.5 | +8.9 |
| 43 | 1507.7 | 42.31 | 1526.0 | +18.3 |
| 44 | 1569.0 | 39.25 | 1599.5 | +30.5 |
| 45 | 1630.4 | 33.87 | 1661.3 | +30.9 |
| 46 | 1646.3 | 6.70 | 1672.6 | +26.3 |
| 47 | 1661.3 | 10.93 | 1703.2 | +42.0 |
| 48 | 1707.9 | 123.54 | 1727.2 | +19.4 |
| 49 | 2324.3 | 55.84 | 2364.9 | +40.6 |
| 50 | 3175.6 | 15.20 | 3219.3 | +43.8 |
| 51 | 3187.8 | 2.13 | 3231.4 | +43.6 |
| 52 | 3193.0 | 10.63 | 3235.9 | +42.9 |
| 53 | 3207.2 | 11.51 | 3249.8 | +42.6 |
| 54 | 3209.3 | 29.00 | 3252.3 | +43.0 |
| 55 | 3221.5 | 8.57 | 3263.7 | +42.1 |
| 56 | 3584.2 | 40.41 | 3632.8 | +48.6 |
| 57 | 3687.2 | 45.38 | 3738.1 | +50.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 19:08:34 → 2026-09-26 19:58:08, 2974 s, peak 4.09 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