naphthalene+NH2+vinyl C12H11N
B_23e629c14f · SMILES C=Cc1cc2ccccc2cc1N · InChIKey HNHVVILEILQGIN-UHFFFAOYSA-N
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 701 cm⁻¹ (14.3 µm), 186 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 | 81.5 | 0.72 | 99.9 | +18.4 |
| 2 | 118.8 | 1.99 | 134.3 | +15.5 |
| 3 | 125.8 | 1.38 | 144.0 | +18.2 |
| 4 | 191.0 | 3.39 | 203.7 | +12.7 |
| 5 | 260.1 | 0.19 | 268.4 | +8.4 |
| 6 | 300.9 | 1.65 | 308.8 | +7.8 |
| 7 | 311.2 | 4.87 | 320.7 | +9.5 |
| 8 | 340.6 | 32.39 | 356.6 | +16.0 |
| 9 | 370.6 | 11.50 | 390.5 | +19.9 |
| 10 | 420.4 | 4.70 | 430.3 | +9.8 |
| 11 | 446.2 | 2.18 | 449.6 | +3.4 |
| 12 | 486.2 | 10.90 | 491.9 | +5.7 |
| 13 | 494.2 | 8.14 | 500.7 | +6.5 |
| 14 | 539.6 | 7.39 | 549.6 | +10.0 |
| 15 | 568.0 | 2.95 | 577.3 | +9.3 |
| 16 | 638.1 | 13.00 | 640.7 | +2.6 |
| 17 | 641.3 | 115.25 | 655.8 | +14.5 |
| 18 | 657.9 | 33.19 | 665.4 | +7.4 |
| 19 | 701.0 | 185.98 | 713.4 | +12.4 |
| 20 | 759.7 | 13.89 | 769.1 | +9.3 |
| 21 | 762.6 | 15.72 | 773.9 | +11.4 |
| 22 | 765.7 | 10.18 | 780.0 | +14.3 |
| 23 | 777.2 | 16.81 | 789.4 | +12.2 |
| 24 | 846.0 | 13.83 | 855.5 | +9.4 |
| 25 | 849.4 | 16.75 | 865.6 | +16.2 |
| 26 | 876.5 | 24.81 | 896.4 | +19.9 |
| 27 | 913.7 | 7.49 | 928.8 | +15.2 |
| 28 | 924.8 | 3.26 | 934.9 | +10.1 |
| 29 | 934.3 | 31.62 | 972.2 | +37.9 |
| 30 | 950.0 | 4.23 | 983.2 | +33.2 |
| 31 | 981.9 | 0.01 | 1013.0 | +31.1 |
| 32 | 1048.6 | 13.16 | 1057.9 | +9.3 |
| 33 | 1049.8 | 4.57 | 1067.6 | +17.8 |
| 34 | 1066.7 | 3.44 | 1070.6 | +3.8 |
| 35 | 1124.9 | 3.28 | 1136.8 | +11.9 |
| 36 | 1143.9 | 1.25 | 1146.4 | +2.5 |
| 37 | 1185.1 | 5.52 | 1175.2 | -9.9 |
| 38 | 1191.0 | 4.57 | 1197.3 | +6.3 |
| 39 | 1224.2 | 11.26 | 1219.0 | -5.2 |
| 40 | 1269.2 | 16.85 | 1269.0 | -0.1 |
| 41 | 1301.8 | 5.10 | 1307.9 | +6.1 |
| 42 | 1313.3 | 23.50 | 1314.0 | +0.7 |
| 43 | 1341.7 | 6.86 | 1347.3 | +5.6 |
| 44 | 1386.7 | 10.20 | 1395.3 | +8.5 |
| 45 | 1414.7 | 4.29 | 1408.7 | -6.0 |
| 46 | 1430.5 | 9.86 | 1432.4 | +2.0 |
| 47 | 1470.2 | 9.82 | 1474.0 | +3.8 |
| 48 | 1500.7 | 18.04 | 1519.5 | +18.7 |
| 49 | 1519.5 | 26.14 | 1536.2 | +16.6 |
| 50 | 1557.0 | 37.33 | 1584.9 | +27.9 |
| 51 | 1621.4 | 0.28 | 1652.2 | +30.9 |
| 52 | 1659.8 | 12.73 | 1685.8 | +26.0 |
| 53 | 1680.5 | 25.21 | 1713.0 | +32.5 |
| 54 | 1695.0 | 101.09 | 1735.7 | +40.7 |
| 55 | 1711.2 | 45.22 | 1741.7 | +30.4 |
| 56 | 3147.3 | 14.59 | 3192.5 | +45.2 |
| 57 | 3163.7 | 21.30 | 3206.4 | +42.7 |
| 58 | 3165.3 | 6.03 | 3208.8 | +43.5 |
| 59 | 3173.7 | 9.12 | 3217.4 | +43.8 |
| 60 | 3177.8 | 0.57 | 3221.8 | +44.0 |
| 61 | 3187.6 | 4.71 | 3232.0 | +44.4 |
| 62 | 3192.4 | 41.98 | 3235.7 | +43.3 |
| 63 | 3206.3 | 36.95 | 3249.2 | +42.9 |
| 64 | 3244.9 | 17.60 | 3289.3 | +44.4 |
| 65 | 3539.1 | 13.36 | 3588.3 | +49.2 |
| 66 | 3635.3 | 10.54 | 3686.0 | +50.7 |
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-hel1-16, 2026-09-28 15:10:56 → 2026-09-28 16:10:04, 3547 s, peak 4.53 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