naphthalene+ethynyl+CONH2 C13H9NO
B_2dee2b9630 · SMILES C#Cc1cc(C(N)=O)cc2ccccc12 · InChIKey MAFGWFALRFLSJS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1787 cm⁻¹ (5.6 µm), 267 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 | 58.0 | 8.19 | 90.8 | +32.9 |
| 2 | 87.0 | 1.03 | 97.6 | +10.6 |
| 3 | 110.6 | 0.31 | 121.5 | +10.9 |
| 4 | 122.0 | 2.24 | 132.0 | +10.0 |
| 5 | 167.9 | 2.36 | 177.7 | +9.8 |
| 6 | 196.4 | 1.26 | 212.8 | +16.4 |
| 7 | 245.9 | 3.61 | 258.1 | +12.2 |
| 8 | 327.2 | 0.68 | 331.8 | +4.6 |
| 9 | 346.6 | 4.45 | 357.1 | +10.6 |
| 10 | 375.2 | 0.93 | 389.2 | +14.0 |
| 11 | 414.3 | 80.14 | 428.9 | +14.6 |
| 12 | 439.6 | 90.39 | 462.9 | +23.3 |
| 13 | 464.7 | 5.49 | 470.8 | +6.1 |
| 14 | 468.7 | 4.22 | 475.9 | +7.3 |
| 15 | 485.6 | 9.93 | 498.4 | +12.8 |
| 16 | 530.9 | 0.73 | 537.2 | +6.4 |
| 17 | 550.5 | 21.99 | 568.0 | +17.5 |
| 18 | 563.6 | 70.28 | 597.5 | +34.0 |
| 19 | 590.0 | 10.74 | 620.1 | +30.1 |
| 20 | 610.5 | 19.26 | 629.5 | +18.9 |
| 21 | 625.9 | 2.14 | 635.9 | +10.1 |
| 22 | 636.5 | 49.53 | 667.0 | +30.5 |
| 23 | 656.3 | 8.65 | 674.6 | +18.4 |
| 24 | 664.9 | 17.27 | 679.9 | +15.0 |
| 25 | 755.5 | 2.41 | 763.7 | +8.2 |
| 26 | 766.3 | 3.79 | 775.9 | +9.5 |
| 27 | 785.0 | 48.08 | 799.8 | +14.8 |
| 28 | 794.5 | 20.10 | 809.5 | +15.0 |
| 29 | 879.3 | 3.70 | 889.2 | +10.0 |
| 30 | 884.5 | 0.43 | 896.1 | +11.6 |
| 31 | 917.8 | 10.53 | 940.5 | +22.7 |
| 32 | 934.9 | 4.40 | 946.9 | +12.0 |
| 33 | 943.6 | 8.93 | 971.8 | +28.1 |
| 34 | 964.8 | 2.67 | 993.8 | +29.0 |
| 35 | 997.6 | 0.02 | 1025.8 | +28.3 |
| 36 | 1050.1 | 6.14 | 1059.3 | +9.2 |
| 37 | 1064.1 | 0.71 | 1076.3 | +12.2 |
| 38 | 1106.5 | 5.51 | 1118.7 | +12.3 |
| 39 | 1138.1 | 6.34 | 1148.8 | +10.7 |
| 40 | 1183.9 | 1.55 | 1176.5 | -7.5 |
| 41 | 1194.4 | 1.52 | 1194.2 | -0.2 |
| 42 | 1252.4 | 0.82 | 1240.6 | -11.8 |
| 43 | 1255.8 | 24.85 | 1263.3 | +7.5 |
| 44 | 1300.4 | 13.94 | 1311.1 | +10.7 |
| 45 | 1367.1 | 193.86 | 1365.4 | -1.7 |
| 46 | 1383.5 | 28.45 | 1400.2 | +16.6 |
| 47 | 1415.1 | 3.04 | 1421.0 | +6.0 |
| 48 | 1429.0 | 68.20 | 1441.7 | +12.6 |
| 49 | 1464.1 | 13.07 | 1481.3 | +17.2 |
| 50 | 1497.5 | 7.96 | 1517.3 | +19.7 |
| 51 | 1554.0 | 3.73 | 1582.8 | +28.8 |
| 52 | 1626.0 | 4.71 | 1658.9 | +32.9 |
| 53 | 1644.7 | 116.66 | 1661.8 | +17.1 |
| 54 | 1648.2 | 56.17 | 1678.8 | +30.6 |
| 55 | 1676.5 | 6.28 | 1720.4 | +43.9 |
| 56 | 1787.3 | 266.50 | 1819.2 | +31.9 |
| 57 | 2220.1 | 0.33 | 2258.9 | +38.8 |
| 58 | 3180.8 | 1.03 | 3224.4 | +43.5 |
| 59 | 3189.1 | 4.46 | 3234.3 | +45.2 |
| 60 | 3193.2 | 17.50 | 3236.0 | +42.9 |
| 61 | 3207.4 | 24.84 | 3250.0 | +42.7 |
| 62 | 3219.0 | 13.14 | 3262.0 | +43.0 |
| 63 | 3237.6 | 2.06 | 3280.8 | +43.2 |
| 64 | 3494.0 | 85.19 | 3528.4 | +34.4 |
| 65 | 3576.7 | 39.46 | 3625.0 | +48.4 |
| 66 | 3694.9 | 25.94 | 3744.0 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 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 02:10:33 → 2026-09-29 03:22:23, 4309 s, peak 5.16 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