naphthalene+ethynyl+CONH2 C13H9NO
B_18cef7be2e · SMILES C#Cc1cccc2ccc(C(N)=O)cc12 · InChIKey BOGGIOQTGIKFDI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1369 cm⁻¹ (7.3 µm), 255 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 | 56.9 | 8.18 | 83.7 | +26.8 |
| 2 | 73.3 | 1.01 | 87.9 | +14.6 |
| 3 | 108.5 | 1.29 | 119.2 | +10.7 |
| 4 | 133.6 | 0.99 | 146.0 | +12.3 |
| 5 | 178.8 | 2.15 | 193.1 | +14.3 |
| 6 | 195.1 | 0.51 | 208.8 | +13.7 |
| 7 | 245.2 | 4.10 | 255.1 | +9.9 |
| 8 | 320.9 | 0.37 | 324.6 | +3.7 |
| 9 | 341.3 | 4.55 | 353.7 | +12.4 |
| 10 | 377.7 | 1.03 | 392.0 | +14.3 |
| 11 | 427.8 | 170.97 | 447.1 | +19.3 |
| 12 | 455.7 | 19.06 | 462.5 | +6.8 |
| 13 | 464.7 | 3.75 | 470.8 | +6.2 |
| 14 | 478.7 | 15.16 | 490.8 | +12.0 |
| 15 | 504.0 | 7.25 | 511.2 | +7.2 |
| 16 | 532.2 | 1.04 | 540.5 | +8.3 |
| 17 | 563.3 | 30.92 | 575.7 | +12.4 |
| 18 | 566.0 | 49.24 | 587.4 | +21.4 |
| 19 | 578.7 | 18.02 | 600.7 | +21.9 |
| 20 | 592.3 | 2.36 | 609.3 | +17.0 |
| 21 | 603.3 | 21.28 | 638.6 | +35.3 |
| 22 | 636.8 | 41.24 | 684.0 | +47.2 |
| 23 | 670.8 | 13.22 | 685.4 | +14.6 |
| 24 | 700.5 | 23.75 | 708.8 | +8.3 |
| 25 | 716.8 | 3.65 | 723.3 | +6.5 |
| 26 | 764.7 | 2.11 | 773.2 | +8.5 |
| 27 | 773.0 | 40.92 | 788.4 | +15.4 |
| 28 | 812.3 | 12.45 | 826.2 | +13.9 |
| 29 | 857.5 | 34.53 | 872.7 | +15.3 |
| 30 | 870.0 | 1.35 | 878.4 | +8.5 |
| 31 | 900.4 | 1.13 | 909.9 | +9.5 |
| 32 | 922.6 | 0.06 | 952.9 | +30.3 |
| 33 | 962.3 | 6.68 | 975.6 | +13.3 |
| 34 | 968.6 | 1.04 | 995.7 | +27.1 |
| 35 | 982.6 | 1.28 | 1010.9 | +28.3 |
| 36 | 1053.4 | 2.61 | 1064.0 | +10.7 |
| 37 | 1099.0 | 2.00 | 1107.7 | +8.7 |
| 38 | 1107.7 | 11.13 | 1120.4 | +12.7 |
| 39 | 1144.2 | 1.95 | 1157.3 | +13.1 |
| 40 | 1191.2 | 0.59 | 1177.2 | -14.0 |
| 41 | 1203.3 | 0.83 | 1209.2 | +5.9 |
| 42 | 1248.2 | 8.32 | 1235.2 | -13.0 |
| 43 | 1259.8 | 17.92 | 1273.0 | +13.3 |
| 44 | 1297.4 | 12.24 | 1307.0 | +9.6 |
| 45 | 1357.3 | 56.81 | 1352.9 | -4.4 |
| 46 | 1369.1 | 255.43 | 1393.8 | +24.7 |
| 47 | 1408.2 | 9.31 | 1410.5 | +2.3 |
| 48 | 1422.3 | 2.64 | 1428.6 | +6.4 |
| 49 | 1485.2 | 11.31 | 1500.9 | +15.7 |
| 50 | 1495.5 | 15.11 | 1517.8 | +22.3 |
| 51 | 1555.2 | 2.88 | 1582.7 | +27.6 |
| 52 | 1621.5 | 0.78 | 1658.1 | +36.5 |
| 53 | 1644.1 | 60.13 | 1661.4 | +17.4 |
| 54 | 1649.0 | 117.92 | 1675.4 | +26.4 |
| 55 | 1673.9 | 19.23 | 1720.6 | +46.7 |
| 56 | 1787.8 | 214.71 | 1819.0 | +31.2 |
| 57 | 2220.0 | 0.08 | 2258.9 | +38.9 |
| 58 | 3182.7 | 2.61 | 3227.1 | +44.4 |
| 59 | 3186.0 | 4.19 | 3228.8 | +42.8 |
| 60 | 3202.3 | 17.19 | 3245.0 | +42.8 |
| 61 | 3204.1 | 26.12 | 3248.5 | +44.5 |
| 62 | 3217.6 | 14.79 | 3260.1 | +42.5 |
| 63 | 3233.0 | 0.72 | 3276.8 | +43.8 |
| 64 | 3494.1 | 82.39 | 3528.4 | +34.4 |
| 65 | 3574.8 | 38.92 | 3623.5 | +48.8 |
| 66 | 3692.7 | 25.65 | 3741.8 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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, 2026-09-28 13:01:05 → 2026-09-28 14:19:55, 4729 s, peak 5.21 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