naphthalene+vinyl+CONH2 C13H11NO
B_26e15ef7f0 · SMILES C=Cc1cccc2ccc(C(N)=O)cc12 · InChIKey RDYNFSHOGJNSBZ-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 1784 cm⁻¹ (5.6 µm), 301 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 | 57.2 | 6.32 | 80.9 | +23.8 |
| 2 | 77.1 | 1.80 | 95.0 | +17.9 |
| 3 | 88.6 | 0.75 | 103.5 | +14.9 |
| 4 | 131.9 | 0.81 | 142.2 | +10.3 |
| 5 | 162.5 | 4.78 | 168.0 | +5.6 |
| 6 | 195.9 | 0.98 | 207.7 | +11.8 |
| 7 | 244.5 | 0.41 | 254.3 | +9.8 |
| 8 | 269.5 | 6.29 | 269.9 | +0.4 |
| 9 | 322.3 | 0.43 | 326.6 | +4.3 |
| 10 | 346.9 | 1.60 | 352.9 | +6.0 |
| 11 | 410.8 | 5.98 | 418.8 | +8.1 |
| 12 | 428.3 | 127.05 | 442.4 | +14.0 |
| 13 | 437.1 | 23.19 | 446.9 | +9.8 |
| 14 | 470.6 | 27.27 | 483.2 | +12.6 |
| 15 | 515.2 | 6.49 | 520.8 | +5.6 |
| 16 | 523.4 | 0.34 | 530.0 | +6.6 |
| 17 | 529.8 | 1.64 | 537.1 | +7.3 |
| 18 | 563.3 | 45.84 | 585.3 | +21.9 |
| 19 | 581.2 | 8.05 | 591.6 | +10.4 |
| 20 | 622.9 | 13.82 | 628.9 | +6.0 |
| 21 | 644.4 | 5.52 | 656.2 | +11.8 |
| 22 | 699.9 | 17.78 | 708.7 | +8.8 |
| 23 | 717.0 | 9.20 | 727.4 | +10.4 |
| 24 | 731.4 | 1.07 | 738.5 | +7.1 |
| 25 | 764.9 | 3.17 | 775.0 | +10.1 |
| 26 | 782.3 | 44.51 | 795.8 | +13.4 |
| 27 | 821.3 | 7.24 | 834.9 | +13.6 |
| 28 | 868.9 | 1.46 | 876.6 | +7.8 |
| 29 | 870.4 | 32.96 | 885.2 | +14.7 |
| 30 | 897.4 | 0.16 | 907.1 | +9.8 |
| 31 | 918.9 | 3.15 | 937.0 | +18.2 |
| 32 | 926.0 | 0.39 | 946.8 | +20.8 |
| 33 | 940.0 | 32.96 | 970.0 | +30.0 |
| 34 | 979.1 | 0.78 | 1007.5 | +28.5 |
| 35 | 992.5 | 0.56 | 1020.1 | +27.6 |
| 36 | 1028.9 | 12.25 | 1037.8 | +8.9 |
| 37 | 1048.7 | 8.52 | 1054.3 | +5.6 |
| 38 | 1062.8 | 0.89 | 1069.6 | +6.8 |
| 39 | 1100.1 | 9.02 | 1111.5 | +11.4 |
| 40 | 1118.2 | 8.47 | 1124.6 | +6.4 |
| 41 | 1153.7 | 5.46 | 1163.7 | +10.1 |
| 42 | 1178.7 | 5.02 | 1170.4 | -8.3 |
| 43 | 1203.2 | 2.44 | 1197.6 | -5.6 |
| 44 | 1243.4 | 9.65 | 1227.5 | -15.9 |
| 45 | 1273.1 | 10.98 | 1280.2 | +7.0 |
| 46 | 1302.9 | 1.90 | 1307.9 | +5.0 |
| 47 | 1344.8 | 5.17 | 1347.8 | +3.0 |
| 48 | 1363.1 | 54.95 | 1369.2 | +6.0 |
| 49 | 1380.7 | 192.52 | 1395.6 | +14.9 |
| 50 | 1411.9 | 6.93 | 1416.9 | +5.0 |
| 51 | 1422.0 | 10.60 | 1423.6 | +1.6 |
| 52 | 1464.5 | 3.92 | 1471.8 | +7.3 |
| 53 | 1492.1 | 4.23 | 1507.4 | +15.3 |
| 54 | 1499.3 | 12.02 | 1516.3 | +17.1 |
| 55 | 1556.1 | 1.02 | 1583.9 | +27.8 |
| 56 | 1626.6 | 4.24 | 1662.1 | +35.5 |
| 57 | 1645.3 | 148.20 | 1664.6 | +19.2 |
| 58 | 1651.0 | 1.73 | 1678.8 | +27.8 |
| 59 | 1675.5 | 8.15 | 1719.8 | +44.4 |
| 60 | 1707.0 | 3.80 | 1740.8 | +33.9 |
| 61 | 1784.2 | 301.26 | 1816.3 | +32.1 |
| 62 | 3157.5 | 9.56 | 3199.6 | +42.1 |
| 63 | 3168.3 | 5.89 | 3211.9 | +43.6 |
| 64 | 3183.1 | 0.77 | 3226.7 | +43.6 |
| 65 | 3186.9 | 10.03 | 3230.0 | +43.1 |
| 66 | 3197.8 | 22.62 | 3241.0 | +43.2 |
| 67 | 3210.8 | 23.92 | 3253.6 | +42.8 |
| 68 | 3216.4 | 6.34 | 3263.3 | +46.9 |
| 69 | 3230.8 | 3.60 | 3274.2 | +43.4 |
| 70 | 3247.2 | 14.48 | 3291.4 | +44.2 |
| 71 | 3576.0 | 34.98 | 3624.8 | +48.8 |
| 72 | 3694.4 | 25.00 | 3743.5 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-14, 2026-09-28 23:15:02 → 2026-09-29 00:51:23, 5780 s, peak 5.75 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