naphthalene+vinyl+CONH2 C13H11NO
B_4c24f28ec9 · SMILES C=Cc1cc(C(N)=O)cc2ccccc12 · InChIKey DZJSCBDNBCTEBD-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 1786 cm⁻¹ (5.6 µm), 249 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 | 54.7 | 8.13 | 86.1 | +31.4 |
| 2 | 85.6 | 0.93 | 104.4 | +18.8 |
| 3 | 91.5 | 0.99 | 107.4 | +15.9 |
| 4 | 122.3 | 1.49 | 128.9 | +6.6 |
| 5 | 156.5 | 2.48 | 163.2 | +6.8 |
| 6 | 200.1 | 0.33 | 214.6 | +14.4 |
| 7 | 227.5 | 2.94 | 231.7 | +4.2 |
| 8 | 274.9 | 3.04 | 279.9 | +5.0 |
| 9 | 324.7 | 1.54 | 329.2 | +4.5 |
| 10 | 340.8 | 1.04 | 346.5 | +5.7 |
| 11 | 408.9 | 154.70 | 420.5 | +11.6 |
| 12 | 416.1 | 12.46 | 431.6 | +15.5 |
| 13 | 432.4 | 29.13 | 449.8 | +17.4 |
| 14 | 479.2 | 15.00 | 493.5 | +14.3 |
| 15 | 509.8 | 3.90 | 516.0 | +6.2 |
| 16 | 518.1 | 5.45 | 523.7 | +5.6 |
| 17 | 529.7 | 0.54 | 535.2 | +5.5 |
| 18 | 566.5 | 35.53 | 580.5 | +14.0 |
| 19 | 576.0 | 22.72 | 584.4 | +8.4 |
| 20 | 627.3 | 12.77 | 634.1 | +6.8 |
| 21 | 636.8 | 2.20 | 648.1 | +11.3 |
| 22 | 669.0 | 22.18 | 678.0 | +8.9 |
| 23 | 711.3 | 8.45 | 719.9 | +8.6 |
| 24 | 763.6 | 4.38 | 773.3 | +9.8 |
| 25 | 769.8 | 1.22 | 778.0 | +8.2 |
| 26 | 784.0 | 60.50 | 799.9 | +15.9 |
| 27 | 805.6 | 6.65 | 820.1 | +14.5 |
| 28 | 880.1 | 0.07 | 888.7 | +8.6 |
| 29 | 881.5 | 1.49 | 897.2 | +15.7 |
| 30 | 917.0 | 7.04 | 936.2 | +19.2 |
| 31 | 930.9 | 14.95 | 949.0 | +18.1 |
| 32 | 939.3 | 25.26 | 964.4 | +25.1 |
| 33 | 942.0 | 1.27 | 965.9 | +23.9 |
| 34 | 965.4 | 6.26 | 995.1 | +29.7 |
| 35 | 993.8 | 0.15 | 1023.3 | +29.4 |
| 36 | 1030.0 | 6.07 | 1039.4 | +9.4 |
| 37 | 1037.5 | 14.86 | 1047.1 | +9.5 |
| 38 | 1066.4 | 0.67 | 1076.7 | +10.4 |
| 39 | 1087.8 | 5.52 | 1094.5 | +6.7 |
| 40 | 1107.4 | 6.60 | 1122.9 | +15.5 |
| 41 | 1142.2 | 4.87 | 1150.3 | +8.1 |
| 42 | 1184.9 | 1.22 | 1174.8 | -10.1 |
| 43 | 1198.9 | 0.85 | 1197.5 | -1.4 |
| 44 | 1245.2 | 14.54 | 1233.3 | -11.9 |
| 45 | 1271.9 | 2.20 | 1279.6 | +7.7 |
| 46 | 1297.2 | 10.02 | 1303.2 | +6.0 |
| 47 | 1340.2 | 50.75 | 1342.1 | +1.9 |
| 48 | 1362.1 | 176.00 | 1364.9 | +2.7 |
| 49 | 1398.3 | 61.48 | 1412.4 | +14.1 |
| 50 | 1409.6 | 0.77 | 1416.6 | +7.0 |
| 51 | 1430.0 | 13.54 | 1435.8 | +5.8 |
| 52 | 1462.1 | 4.54 | 1477.7 | +15.6 |
| 53 | 1477.3 | 4.04 | 1483.7 | +6.4 |
| 54 | 1501.2 | 12.32 | 1519.2 | +18.0 |
| 55 | 1558.0 | 11.88 | 1585.4 | +27.4 |
| 56 | 1624.8 | 3.26 | 1658.7 | +33.9 |
| 57 | 1644.3 | 117.03 | 1661.1 | +16.7 |
| 58 | 1651.8 | 66.10 | 1683.1 | +31.3 |
| 59 | 1676.7 | 8.52 | 1721.1 | +44.4 |
| 60 | 1707.7 | 7.06 | 1740.8 | +33.1 |
| 61 | 1785.5 | 248.68 | 1816.5 | +30.9 |
| 62 | 3160.1 | 10.86 | 3200.7 | +40.6 |
| 63 | 3168.4 | 6.12 | 3213.3 | +44.9 |
| 64 | 3184.1 | 0.18 | 3227.1 | +43.0 |
| 65 | 3192.6 | 9.84 | 3235.8 | +43.1 |
| 66 | 3202.6 | 8.16 | 3248.9 | +46.3 |
| 67 | 3207.2 | 29.85 | 3250.4 | +43.2 |
| 68 | 3215.7 | 1.04 | 3259.4 | +43.8 |
| 69 | 3218.7 | 18.79 | 3262.9 | +44.2 |
| 70 | 3246.4 | 16.78 | 3290.6 | +44.2 |
| 71 | 3579.2 | 35.62 | 3627.6 | +48.4 |
| 72 | 3698.0 | 27.50 | 3747.0 | +49.0 |
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-hel1-21, 2026-09-29 20:26:50 → 2026-09-29 21:59:12, 5542 s, peak 5.96 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