naphthalene+CN+OCH3 C12H9NO
B_43eb9495e9 · SMILES COc1cc2ccccc2cc1C#N · InChIKey FFTOPFYRWFXMRB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1308 cm⁻¹ (7.6 µm), 122 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 | 80.7 | 3.12 | 94.9 | +14.2 |
| 2 | 89.2 | 0.13 | 106.5 | +17.3 |
| 3 | 132.7 | 3.66 | 141.9 | +9.2 |
| 4 | 135.8 | 1.28 | 148.8 | +13.0 |
| 5 | 193.9 | 2.55 | 205.0 | +11.1 |
| 6 | 222.2 | 2.14 | 224.1 | +1.9 |
| 7 | 247.5 | 1.95 | 253.9 | +6.4 |
| 8 | 317.5 | 2.55 | 328.4 | +10.9 |
| 9 | 345.6 | 3.01 | 353.5 | +8.0 |
| 10 | 392.2 | 0.04 | 396.6 | +4.4 |
| 11 | 400.8 | 0.75 | 416.0 | +15.3 |
| 12 | 427.4 | 3.45 | 441.3 | +13.8 |
| 13 | 483.8 | 3.21 | 491.5 | +7.7 |
| 14 | 487.7 | 9.15 | 493.5 | +5.8 |
| 15 | 525.4 | 0.00 | 541.1 | +15.6 |
| 16 | 566.1 | 1.00 | 580.1 | +14.0 |
| 17 | 631.7 | 0.57 | 637.8 | +6.2 |
| 18 | 638.0 | 6.65 | 642.4 | +4.4 |
| 19 | 655.3 | 0.31 | 662.1 | +6.9 |
| 20 | 718.6 | 2.55 | 737.4 | +18.8 |
| 21 | 755.1 | 6.40 | 762.3 | +7.2 |
| 22 | 764.2 | 22.43 | 773.2 | +9.0 |
| 23 | 769.9 | 4.56 | 782.0 | +12.1 |
| 24 | 842.5 | 5.81 | 851.4 | +8.9 |
| 25 | 851.9 | 19.65 | 863.4 | +11.5 |
| 26 | 883.4 | 22.10 | 901.4 | +18.0 |
| 27 | 922.6 | 8.07 | 934.1 | +11.5 |
| 28 | 927.1 | 0.87 | 943.3 | +16.2 |
| 29 | 959.1 | 4.58 | 989.2 | +30.2 |
| 30 | 991.8 | 0.01 | 1023.1 | +31.2 |
| 31 | 1051.4 | 9.04 | 1061.7 | +10.3 |
| 32 | 1054.7 | 20.14 | 1072.9 | +18.2 |
| 33 | 1140.6 | 40.80 | 1156.0 | +15.4 |
| 34 | 1185.1 | 1.44 | 1167.7 | -17.4 |
| 35 | 1185.7 | 12.66 | 1189.0 | +3.3 |
| 36 | 1190.6 | 6.86 | 1198.5 | +7.9 |
| 37 | 1215.0 | 20.90 | 1215.9 | +0.9 |
| 38 | 1234.7 | 51.08 | 1238.0 | +3.3 |
| 39 | 1275.4 | 15.08 | 1278.3 | +2.9 |
| 40 | 1303.1 | 18.41 | 1310.3 | +7.2 |
| 41 | 1308.1 | 121.63 | 1311.5 | +3.3 |
| 42 | 1371.4 | 30.77 | 1383.4 | +12.0 |
| 43 | 1413.2 | 28.66 | 1406.5 | -6.7 |
| 44 | 1423.3 | 21.90 | 1426.8 | +3.5 |
| 45 | 1482.2 | 41.86 | 1492.9 | +10.8 |
| 46 | 1502.1 | 16.29 | 1517.8 | +15.7 |
| 47 | 1520.6 | 7.02 | 1529.2 | +8.6 |
| 48 | 1526.1 | 80.80 | 1533.7 | +7.6 |
| 49 | 1533.6 | 3.68 | 1544.7 | +11.0 |
| 50 | 1553.6 | 22.05 | 1581.3 | +27.8 |
| 51 | 1622.3 | 1.72 | 1653.5 | +31.2 |
| 52 | 1658.8 | 76.44 | 1687.9 | +29.1 |
| 53 | 1683.0 | 90.98 | 1730.5 | +47.4 |
| 54 | 2348.2 | 39.56 | 2388.9 | +40.7 |
| 55 | 3033.9 | 44.89 | 3069.4 | +35.5 |
| 56 | 3096.9 | 36.40 | 3144.4 | +47.5 |
| 57 | 3171.0 | 17.73 | 3213.5 | +42.5 |
| 58 | 3181.4 | 4.55 | 3224.7 | +43.3 |
| 59 | 3186.2 | 0.27 | 3229.6 | +43.4 |
| 60 | 3199.1 | 23.89 | 3242.0 | +42.9 |
| 61 | 3207.6 | 4.89 | 3250.3 | +42.7 |
| 62 | 3212.6 | 27.85 | 3255.0 | +42.4 |
| 63 | 3221.9 | 8.15 | 3266.4 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-29 13:06:53 → 2026-09-29 14:04:48, 3474 s, peak 4.59 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