naphthalene+NH2+vinyl C12H11N
B_3547d90fe2 · SMILES C=Cc1cccc2c(N)cccc12 · InChIKey SMSUJMJQRTYMOM-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 695 cm⁻¹ (14.4 µm), 209 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 | 72.2 | 0.86 | 84.8 | +12.6 |
| 2 | 107.4 | 0.08 | 118.8 | +11.4 |
| 3 | 176.3 | 0.64 | 186.6 | +10.3 |
| 4 | 180.5 | 1.03 | 194.6 | +14.1 |
| 5 | 239.0 | 0.78 | 243.1 | +4.1 |
| 6 | 266.3 | 8.88 | 269.5 | +3.2 |
| 7 | 301.1 | 15.96 | 308.8 | +7.7 |
| 8 | 342.7 | 14.84 | 350.7 | +8.1 |
| 9 | 359.6 | 1.83 | 363.3 | +3.6 |
| 10 | 460.6 | 1.33 | 469.7 | +9.0 |
| 11 | 473.3 | 8.13 | 478.4 | +5.1 |
| 12 | 478.5 | 0.37 | 490.9 | +12.4 |
| 13 | 518.7 | 1.45 | 523.2 | +4.5 |
| 14 | 530.1 | 3.59 | 534.1 | +4.0 |
| 15 | 572.0 | 15.75 | 578.0 | +5.9 |
| 16 | 592.7 | 7.38 | 602.0 | +9.2 |
| 17 | 622.7 | 54.69 | 636.1 | +13.4 |
| 18 | 680.1 | 3.94 | 687.3 | +7.3 |
| 19 | 694.8 | 209.24 | 705.4 | +10.6 |
| 20 | 732.9 | 37.40 | 743.3 | +10.4 |
| 21 | 744.0 | 29.15 | 751.7 | +7.8 |
| 22 | 795.6 | 81.51 | 805.3 | +9.7 |
| 23 | 801.3 | 9.98 | 808.0 | +6.7 |
| 24 | 843.7 | 5.32 | 861.1 | +17.3 |
| 25 | 867.2 | 1.15 | 875.8 | +8.6 |
| 26 | 867.7 | 8.35 | 890.2 | +22.6 |
| 27 | 918.3 | 2.95 | 928.9 | +10.6 |
| 28 | 920.4 | 6.68 | 942.2 | +21.8 |
| 29 | 933.5 | 31.40 | 966.5 | +33.1 |
| 30 | 957.8 | 0.68 | 991.3 | +33.5 |
| 31 | 967.4 | 0.30 | 998.5 | +31.1 |
| 32 | 1036.7 | 17.55 | 1049.9 | +13.2 |
| 33 | 1058.7 | 2.99 | 1061.4 | +2.7 |
| 34 | 1082.4 | 1.17 | 1094.2 | +11.7 |
| 35 | 1116.1 | 6.66 | 1115.3 | -0.8 |
| 36 | 1154.6 | 0.62 | 1157.3 | +2.7 |
| 37 | 1186.6 | 6.52 | 1181.1 | -5.6 |
| 38 | 1209.8 | 1.13 | 1206.3 | -3.5 |
| 39 | 1217.8 | 0.04 | 1223.9 | +6.1 |
| 40 | 1252.7 | 0.26 | 1245.4 | -7.3 |
| 41 | 1277.3 | 8.47 | 1289.5 | +12.2 |
| 42 | 1319.9 | 31.44 | 1322.0 | +2.1 |
| 43 | 1342.5 | 1.63 | 1346.1 | +3.6 |
| 44 | 1386.3 | 3.85 | 1381.1 | -5.2 |
| 45 | 1403.6 | 14.22 | 1409.8 | +6.2 |
| 46 | 1451.2 | 24.84 | 1453.9 | +2.7 |
| 47 | 1474.9 | 25.46 | 1486.1 | +11.1 |
| 48 | 1478.6 | 6.10 | 1489.1 | +10.5 |
| 49 | 1512.1 | 10.92 | 1529.2 | +17.1 |
| 50 | 1570.7 | 31.01 | 1600.0 | +29.3 |
| 51 | 1636.2 | 25.24 | 1667.0 | +30.8 |
| 52 | 1645.3 | 10.94 | 1674.0 | +28.7 |
| 53 | 1670.4 | 7.22 | 1708.5 | +38.1 |
| 54 | 1699.2 | 117.18 | 1720.3 | +21.1 |
| 55 | 1707.0 | 5.25 | 1740.2 | +33.2 |
| 56 | 3159.8 | 10.08 | 3200.1 | +40.2 |
| 57 | 3168.3 | 11.76 | 3214.2 | +45.8 |
| 58 | 3171.2 | 16.94 | 3215.6 | +44.3 |
| 59 | 3186.0 | 4.44 | 3229.9 | +43.9 |
| 60 | 3192.8 | 23.61 | 3236.4 | +43.6 |
| 61 | 3201.9 | 15.91 | 3246.7 | +44.8 |
| 62 | 3211.7 | 26.37 | 3255.9 | +44.3 |
| 63 | 3227.2 | 11.71 | 3272.1 | +44.9 |
| 64 | 3244.9 | 18.78 | 3289.4 | +44.4 |
| 65 | 3538.4 | 5.62 | 3588.1 | +49.7 |
| 66 | 3631.4 | 7.79 | 3682.7 | +51.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-29 06:49:06 → 2026-09-29 07:48:29, 3562 s, peak 4.71 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