naphthalene+ethynyl+CONH2 C13H9NO
B_039e681cc1 · SMILES C#Cc1cccc2c(C(N)=O)cccc12 · InChIKey SYLCHVGKAQHKEZ-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 1776 cm⁻¹ (5.6 µm), 236 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 | 57.6 | 0.82 | 64.1 | +6.5 |
| 2 | 68.1 | 5.95 | 96.2 | +28.0 |
| 3 | 133.6 | 1.13 | 144.6 | +11.0 |
| 4 | 144.1 | 1.62 | 156.8 | +12.7 |
| 5 | 182.5 | 1.48 | 198.6 | +16.1 |
| 6 | 198.5 | 5.55 | 208.4 | +9.9 |
| 7 | 214.6 | 4.41 | 222.0 | +7.5 |
| 8 | 336.0 | 0.94 | 341.5 | +5.5 |
| 9 | 351.7 | 2.26 | 361.8 | +10.1 |
| 10 | 375.6 | 4.74 | 388.1 | +12.5 |
| 11 | 399.5 | 162.15 | 420.7 | +21.1 |
| 12 | 428.8 | 39.99 | 441.0 | +12.3 |
| 13 | 459.2 | 1.52 | 463.7 | +4.6 |
| 14 | 478.4 | 0.67 | 489.4 | +10.9 |
| 15 | 484.8 | 4.46 | 495.3 | +10.4 |
| 16 | 548.7 | 38.14 | 558.1 | +9.4 |
| 17 | 553.8 | 10.23 | 589.4 | +35.6 |
| 18 | 575.6 | 11.56 | 597.3 | +21.7 |
| 19 | 585.8 | 3.21 | 604.3 | +18.4 |
| 20 | 594.8 | 8.86 | 612.9 | +18.2 |
| 21 | 603.8 | 15.24 | 618.1 | +14.3 |
| 22 | 634.6 | 46.57 | 656.5 | +21.9 |
| 23 | 647.2 | 21.11 | 676.2 | +29.0 |
| 24 | 681.6 | 14.45 | 694.6 | +12.9 |
| 25 | 758.0 | 1.20 | 766.2 | +8.2 |
| 26 | 776.5 | 16.30 | 793.7 | +17.1 |
| 27 | 803.4 | 0.82 | 807.3 | +3.9 |
| 28 | 820.0 | 67.48 | 832.2 | +12.1 |
| 29 | 854.0 | 0.70 | 865.6 | +11.7 |
| 30 | 855.0 | 1.47 | 872.3 | +17.3 |
| 31 | 872.1 | 1.85 | 881.1 | +9.0 |
| 32 | 934.9 | 0.68 | 959.4 | +24.5 |
| 33 | 948.1 | 0.79 | 967.9 | +19.8 |
| 34 | 990.7 | 0.95 | 1019.5 | +28.7 |
| 35 | 993.5 | 0.85 | 1022.8 | +29.3 |
| 36 | 1089.9 | 0.90 | 1093.2 | +3.3 |
| 37 | 1093.5 | 8.57 | 1105.0 | +11.5 |
| 38 | 1115.3 | 4.03 | 1125.1 | +9.8 |
| 39 | 1133.8 | 4.15 | 1145.2 | +11.5 |
| 40 | 1194.1 | 5.71 | 1186.3 | -7.8 |
| 41 | 1210.4 | 5.04 | 1209.0 | -1.4 |
| 42 | 1239.8 | 6.67 | 1236.7 | -3.1 |
| 43 | 1249.5 | 6.52 | 1249.2 | -0.3 |
| 44 | 1280.0 | 6.02 | 1290.9 | +10.9 |
| 45 | 1352.1 | 201.26 | 1351.2 | -0.9 |
| 46 | 1370.4 | 65.37 | 1379.5 | +9.2 |
| 47 | 1399.5 | 6.51 | 1408.2 | +8.6 |
| 48 | 1445.4 | 3.50 | 1455.5 | +10.2 |
| 49 | 1450.3 | 5.59 | 1465.6 | +15.4 |
| 50 | 1507.0 | 6.15 | 1524.0 | +17.0 |
| 51 | 1558.0 | 17.42 | 1589.0 | +31.0 |
| 52 | 1630.0 | 9.58 | 1654.5 | +24.5 |
| 53 | 1638.6 | 148.95 | 1665.9 | +27.3 |
| 54 | 1641.3 | 9.88 | 1668.7 | +27.5 |
| 55 | 1662.1 | 3.42 | 1703.8 | +41.7 |
| 56 | 1776.3 | 236.08 | 1808.5 | +32.2 |
| 57 | 2217.3 | 2.92 | 2256.7 | +39.4 |
| 58 | 3192.7 | 7.52 | 3236.1 | +43.4 |
| 59 | 3195.8 | 11.19 | 3238.4 | +42.6 |
| 60 | 3207.6 | 9.09 | 3251.6 | +44.0 |
| 61 | 3215.6 | 14.59 | 3258.0 | +42.4 |
| 62 | 3220.2 | 9.54 | 3263.7 | +43.5 |
| 63 | 3258.5 | 5.26 | 3302.8 | +44.3 |
| 64 | 3494.0 | 89.52 | 3528.5 | +34.5 |
| 65 | 3577.6 | 44.13 | 3626.2 | +48.5 |
| 66 | 3700.9 | 26.08 | 3749.8 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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, 2026-09-27 13:22:07 → 2026-09-27 14:35:56, 4428 s, peak 5.22 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