naphthalene+NH2+vinyl C12H11N
B_0492d9fb81 · SMILES C=Cc1c(N)ccc2ccccc12 · InChIKey LYDRHNJELKFSDP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 638 cm⁻¹ (15.7 µm), 273 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 | 91.6 | 1.26 | 103.3 | +11.8 |
| 2 | 113.0 | 1.58 | 122.6 | +9.6 |
| 3 | 127.4 | 3.13 | 140.9 | +13.6 |
| 4 | 196.8 | 2.58 | 205.9 | +9.1 |
| 5 | 242.9 | 3.81 | 244.3 | +1.3 |
| 6 | 295.9 | 2.11 | 305.9 | +10.0 |
| 7 | 298.8 | 9.52 | 307.6 | +8.8 |
| 8 | 357.1 | 15.38 | 369.4 | +12.3 |
| 9 | 384.5 | 5.21 | 396.1 | +11.5 |
| 10 | 426.8 | 1.82 | 439.4 | +12.6 |
| 11 | 441.8 | 0.94 | 446.3 | +4.5 |
| 12 | 489.2 | 5.05 | 496.1 | +6.9 |
| 13 | 515.4 | 1.81 | 522.2 | +6.8 |
| 14 | 540.2 | 12.55 | 552.2 | +12.0 |
| 15 | 565.2 | 2.86 | 570.8 | +5.6 |
| 16 | 573.6 | 7.89 | 581.4 | +7.8 |
| 17 | 637.7 | 273.03 | 651.0 | +13.2 |
| 18 | 662.9 | 70.93 | 674.8 | +11.9 |
| 19 | 694.4 | 3.96 | 701.5 | +7.1 |
| 20 | 727.7 | 15.77 | 739.5 | +11.8 |
| 21 | 751.6 | 14.09 | 756.1 | +4.5 |
| 22 | 765.8 | 15.98 | 777.8 | +11.9 |
| 23 | 798.5 | 5.18 | 816.9 | +18.5 |
| 24 | 826.6 | 67.46 | 847.7 | +21.1 |
| 25 | 867.5 | 0.44 | 876.4 | +8.9 |
| 26 | 881.6 | 0.67 | 902.1 | +20.5 |
| 27 | 940.1 | 7.84 | 969.7 | +29.6 |
| 28 | 942.2 | 24.66 | 971.9 | +29.6 |
| 29 | 958.0 | 0.79 | 977.2 | +19.2 |
| 30 | 964.3 | 3.57 | 994.5 | +30.2 |
| 31 | 990.0 | 0.06 | 1019.8 | +29.9 |
| 32 | 1039.1 | 0.67 | 1047.3 | +8.2 |
| 33 | 1050.5 | 19.83 | 1061.9 | +11.4 |
| 34 | 1061.8 | 1.73 | 1075.8 | +14.0 |
| 35 | 1115.8 | 0.18 | 1121.9 | +6.1 |
| 36 | 1148.3 | 6.53 | 1157.3 | +8.9 |
| 37 | 1183.3 | 5.42 | 1173.5 | -9.8 |
| 38 | 1196.0 | 2.21 | 1202.7 | +6.7 |
| 39 | 1216.8 | 3.88 | 1228.3 | +11.6 |
| 40 | 1248.5 | 10.46 | 1240.8 | -7.7 |
| 41 | 1295.0 | 7.11 | 1308.6 | +13.6 |
| 42 | 1315.7 | 24.74 | 1319.6 | +3.9 |
| 43 | 1349.7 | 14.34 | 1349.3 | -0.4 |
| 44 | 1396.4 | 27.00 | 1396.7 | +0.3 |
| 45 | 1409.8 | 13.49 | 1417.3 | +7.5 |
| 46 | 1425.8 | 20.46 | 1432.8 | +7.0 |
| 47 | 1475.1 | 1.71 | 1481.8 | +6.7 |
| 48 | 1483.1 | 10.90 | 1499.6 | +16.6 |
| 49 | 1518.7 | 11.82 | 1537.0 | +18.3 |
| 50 | 1567.8 | 35.46 | 1597.5 | +29.6 |
| 51 | 1621.8 | 2.62 | 1655.8 | +34.0 |
| 52 | 1658.7 | 31.34 | 1684.1 | +25.4 |
| 53 | 1675.2 | 24.54 | 1709.6 | +34.4 |
| 54 | 1690.7 | 92.22 | 1719.1 | +28.3 |
| 55 | 1708.1 | 36.78 | 1740.9 | +32.8 |
| 56 | 3118.8 | 16.65 | 3166.5 | +47.7 |
| 57 | 3164.0 | 7.99 | 3203.4 | +39.4 |
| 58 | 3169.2 | 10.83 | 3213.8 | +44.6 |
| 59 | 3173.7 | 3.97 | 3217.8 | +44.1 |
| 60 | 3184.6 | 12.04 | 3228.3 | +43.7 |
| 61 | 3191.0 | 35.56 | 3234.7 | +43.7 |
| 62 | 3203.5 | 36.41 | 3246.8 | +43.2 |
| 63 | 3229.2 | 11.18 | 3275.6 | +46.4 |
| 64 | 3244.2 | 16.41 | 3288.5 | +44.3 |
| 65 | 3547.9 | 17.01 | 3596.7 | +48.8 |
| 66 | 3645.1 | 14.60 | 3695.4 | +50.3 |
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: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 10:36:39 → 2026-09-25 11:46:36, 4196 s, peak 4.96 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