naphthalene+vinyl+vinyl C14H12
B_1c4d6b0c28 · SMILES C=Cc1ccc2cccc(C=C)c2c1 · InChIKey BOLTUABUSJWLJP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
54 infrared-active bands (500–3500 cm⁻¹); the strongest at 859 cm⁻¹ (11.6 µm), 51 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)
72 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 | 20.6 | 0.03 | 80.2 | +59.5 |
| 2 | 85.7 | 0.14 | 99.3 | +13.6 |
| 3 | 96.7 | 0.18 | 107.4 | +10.7 |
| 4 | 142.6 | 1.09 | 150.6 | +7.9 |
| 5 | 175.2 | 0.47 | 177.3 | +2.2 |
| 6 | 199.0 | 0.13 | 208.6 | +9.5 |
| 7 | 257.4 | 0.59 | 261.7 | +4.2 |
| 8 | 288.7 | 0.50 | 289.6 | +0.9 |
| 9 | 339.1 | 0.68 | 343.6 | +4.5 |
| 10 | 400.2 | 1.82 | 405.8 | +5.6 |
| 11 | 427.9 | 2.68 | 433.0 | +5.1 |
| 12 | 447.2 | 3.90 | 452.2 | +5.0 |
| 13 | 486.7 | 3.00 | 494.1 | +7.4 |
| 14 | 523.7 | 2.29 | 528.4 | +4.7 |
| 15 | 524.4 | 0.09 | 531.6 | +7.2 |
| 16 | 541.4 | 4.40 | 545.1 | +3.7 |
| 17 | 592.0 | 2.41 | 602.4 | +10.4 |
| 18 | 626.8 | 3.50 | 632.7 | +6.0 |
| 19 | 692.2 | 2.53 | 699.1 | +6.9 |
| 20 | 710.6 | 1.23 | 716.2 | +5.5 |
| 21 | 732.2 | 0.87 | 738.5 | +6.3 |
| 22 | 746.4 | 1.65 | 757.3 | +10.9 |
| 23 | 769.1 | 11.04 | 778.1 | +9.0 |
| 24 | 816.0 | 0.46 | 829.2 | +13.2 |
| 25 | 858.9 | 50.64 | 875.1 | +16.2 |
| 26 | 869.8 | 0.94 | 878.0 | +8.3 |
| 27 | 903.7 | 5.05 | 918.0 | +14.3 |
| 28 | 911.9 | 2.59 | 922.1 | +10.2 |
| 29 | 922.0 | 32.96 | 944.8 | +22.8 |
| 30 | 923.8 | 2.34 | 962.8 | +39.0 |
| 31 | 936.2 | 33.85 | 965.8 | +29.6 |
| 32 | 965.4 | 0.03 | 995.8 | +30.4 |
| 33 | 977.4 | 0.95 | 1007.4 | +30.0 |
| 34 | 1027.7 | 10.13 | 1036.5 | +8.8 |
| 35 | 1035.0 | 14.21 | 1050.9 | +15.9 |
| 36 | 1046.7 | 7.14 | 1052.6 | +5.9 |
| 37 | 1060.3 | 1.46 | 1066.0 | +5.7 |
| 38 | 1085.9 | 6.40 | 1089.3 | +3.4 |
| 39 | 1123.0 | 4.64 | 1124.2 | +1.2 |
| 40 | 1186.8 | 4.36 | 1171.3 | -15.5 |
| 41 | 1192.8 | 0.61 | 1194.5 | +1.7 |
| 42 | 1215.1 | 1.86 | 1227.9 | +12.8 |
| 43 | 1246.6 | 3.20 | 1231.0 | -15.6 |
| 44 | 1276.4 | 0.59 | 1282.3 | +5.8 |
| 45 | 1302.6 | 2.48 | 1307.1 | +4.5 |
| 46 | 1341.9 | 2.26 | 1345.0 | +3.2 |
| 47 | 1350.4 | 0.16 | 1355.5 | +5.1 |
| 48 | 1376.1 | 5.72 | 1375.8 | -0.4 |
| 49 | 1411.6 | 0.23 | 1417.7 | +6.1 |
| 50 | 1426.2 | 5.99 | 1421.0 | -5.3 |
| 51 | 1465.8 | 7.91 | 1473.9 | +8.1 |
| 52 | 1476.0 | 1.37 | 1481.8 | +5.8 |
| 53 | 1492.9 | 3.68 | 1506.4 | +13.5 |
| 54 | 1499.7 | 0.47 | 1519.5 | +19.8 |
| 55 | 1556.6 | 9.28 | 1581.8 | +25.2 |
| 56 | 1623.3 | 0.10 | 1659.5 | +36.2 |
| 57 | 1652.2 | 4.51 | 1680.4 | +28.1 |
| 58 | 1671.5 | 0.41 | 1720.4 | +48.8 |
| 59 | 1705.9 | 7.65 | 1739.7 | +33.7 |
| 60 | 1713.7 | 7.81 | 1744.9 | +31.2 |
| 61 | 3148.6 | 23.21 | 3192.3 | +43.8 |
| 62 | 3158.4 | 9.26 | 3199.9 | +41.5 |
| 63 | 3168.2 | 6.94 | 3211.1 | +42.9 |
| 64 | 3170.8 | 3.56 | 3212.5 | +41.7 |
| 65 | 3175.8 | 6.80 | 3219.5 | +43.8 |
| 66 | 3180.9 | 1.19 | 3224.2 | +43.3 |
| 67 | 3193.6 | 14.71 | 3237.4 | +43.8 |
| 68 | 3195.7 | 40.28 | 3238.8 | +43.1 |
| 69 | 3209.2 | 27.22 | 3252.2 | +43.0 |
| 70 | 3219.0 | 6.47 | 3264.7 | +45.7 |
| 71 | 3246.3 | 15.46 | 3290.5 | +44.3 |
| 72 | 3248.3 | 16.15 | 3292.7 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 11 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-hel1-18, 2026-09-28 06:35:04 → 2026-09-28 07:50:18, 4513 s, peak 5.26 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