naphthalene+CN+CONH2 C12H8N2O
B_3d9990c9a4 · SMILES N#Cc1cc(C(N)=O)c2ccccc2c1 · InChIKey UHPFQNJYOVUHDM-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 1782 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)
63 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 | 65.7 | 8.05 | 94.6 | +29.0 |
| 2 | 86.7 | 0.59 | 106.4 | +19.6 |
| 3 | 101.7 | 3.61 | 117.9 | +16.3 |
| 4 | 120.8 | 5.77 | 140.6 | +19.9 |
| 5 | 191.1 | 2.00 | 202.3 | +11.2 |
| 6 | 193.9 | 2.99 | 205.3 | +11.3 |
| 7 | 236.2 | 6.08 | 255.0 | +18.9 |
| 8 | 332.6 | 1.33 | 343.0 | +10.4 |
| 9 | 362.7 | 5.74 | 371.1 | +8.4 |
| 10 | 383.4 | 183.90 | 399.0 | +15.6 |
| 11 | 387.9 | 7.92 | 409.5 | +21.7 |
| 12 | 407.7 | 0.73 | 414.6 | +6.9 |
| 13 | 440.0 | 4.78 | 454.7 | +14.7 |
| 14 | 465.4 | 3.23 | 477.8 | +12.4 |
| 15 | 506.7 | 3.02 | 515.0 | +8.3 |
| 16 | 537.4 | 0.21 | 549.2 | +11.8 |
| 17 | 552.9 | 5.95 | 569.2 | +16.3 |
| 18 | 601.5 | 15.61 | 613.7 | +12.1 |
| 19 | 609.2 | 23.76 | 623.8 | +14.7 |
| 20 | 633.2 | 5.91 | 639.3 | +6.1 |
| 21 | 655.6 | 7.62 | 669.2 | +13.6 |
| 22 | 673.3 | 12.69 | 684.6 | +11.2 |
| 23 | 739.7 | 0.77 | 750.3 | +10.5 |
| 24 | 772.9 | 19.96 | 782.9 | +10.0 |
| 25 | 779.1 | 9.19 | 793.1 | +14.0 |
| 26 | 810.5 | 22.82 | 826.0 | +15.6 |
| 27 | 877.9 | 0.80 | 886.8 | +8.9 |
| 28 | 885.8 | 5.08 | 904.9 | +19.1 |
| 29 | 926.4 | 20.46 | 947.8 | +21.3 |
| 30 | 932.6 | 1.79 | 955.6 | +23.0 |
| 31 | 945.1 | 1.69 | 959.3 | +14.2 |
| 32 | 973.6 | 3.02 | 1002.9 | +29.2 |
| 33 | 1006.5 | 0.26 | 1032.5 | +26.0 |
| 34 | 1023.8 | 5.19 | 1036.0 | +12.2 |
| 35 | 1063.2 | 2.96 | 1074.5 | +11.3 |
| 36 | 1106.0 | 3.00 | 1121.2 | +15.2 |
| 37 | 1161.4 | 3.98 | 1167.9 | +6.4 |
| 38 | 1195.6 | 8.46 | 1183.5 | -12.1 |
| 39 | 1205.0 | 1.73 | 1215.5 | +10.5 |
| 40 | 1242.8 | 10.24 | 1242.8 | +0.1 |
| 41 | 1258.4 | 1.72 | 1256.1 | -2.3 |
| 42 | 1302.8 | 30.80 | 1313.3 | +10.5 |
| 43 | 1365.3 | 189.60 | 1380.8 | +15.5 |
| 44 | 1391.3 | 19.90 | 1388.0 | -3.2 |
| 45 | 1408.0 | 10.60 | 1415.4 | +7.4 |
| 46 | 1429.5 | 6.77 | 1443.5 | +14.0 |
| 47 | 1459.6 | 1.58 | 1477.6 | +18.0 |
| 48 | 1499.2 | 3.10 | 1517.5 | +18.4 |
| 49 | 1552.9 | 20.71 | 1581.1 | +28.2 |
| 50 | 1621.1 | 3.74 | 1653.8 | +32.7 |
| 51 | 1640.0 | 140.70 | 1657.8 | +17.8 |
| 52 | 1650.1 | 2.22 | 1681.8 | +31.7 |
| 53 | 1675.5 | 4.34 | 1719.2 | +43.8 |
| 54 | 1781.7 | 248.83 | 1814.0 | +32.3 |
| 55 | 2347.4 | 44.34 | 2387.8 | +40.3 |
| 56 | 3186.6 | 0.52 | 3229.5 | +42.8 |
| 57 | 3197.1 | 13.73 | 3239.7 | +42.6 |
| 58 | 3208.1 | 4.38 | 3250.7 | +42.6 |
| 59 | 3212.2 | 24.27 | 3254.4 | +42.2 |
| 60 | 3220.9 | 0.58 | 3264.7 | +43.8 |
| 61 | 3258.4 | 4.03 | 3302.1 | +43.7 |
| 62 | 3580.8 | 48.99 | 3628.7 | +48.0 |
| 63 | 3704.1 | 30.68 | 3752.6 | +48.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-29 14:19:19 → 2026-09-29 15:37:23, 4684 s, peak 5.28 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