naphthalene+CH3+CHO C12H10O
B_4ea60b65d9 · SMILES Cc1cc(C=O)c2ccccc2c1 · InChIKey BLPPGOSJVGMEEV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1783 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)
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 | 77.9 | 1.24 | 94.4 | +16.5 |
| 2 | 94.6 | 1.75 | 111.1 | +16.5 |
| 3 | 105.0 | 2.53 | 132.6 | +27.6 |
| 4 | 152.3 | 6.07 | 163.7 | +11.3 |
| 5 | 202.3 | 3.62 | 209.2 | +6.9 |
| 6 | 203.9 | 0.04 | 213.5 | +9.6 |
| 7 | 257.4 | 1.29 | 260.8 | +3.3 |
| 8 | 299.2 | 0.12 | 308.2 | +9.0 |
| 9 | 387.6 | 2.09 | 392.2 | +4.6 |
| 10 | 433.7 | 7.98 | 439.1 | +5.4 |
| 11 | 434.5 | 2.50 | 440.7 | +6.2 |
| 12 | 479.1 | 0.05 | 482.0 | +2.9 |
| 13 | 508.9 | 0.25 | 517.9 | +9.0 |
| 14 | 539.5 | 6.44 | 548.6 | +9.1 |
| 15 | 544.6 | 7.69 | 548.9 | +4.3 |
| 16 | 638.0 | 0.42 | 650.4 | +12.3 |
| 17 | 650.3 | 4.35 | 654.2 | +3.9 |
| 18 | 679.9 | 12.78 | 687.4 | +7.5 |
| 19 | 763.5 | 32.17 | 771.2 | +7.8 |
| 20 | 788.3 | 8.31 | 801.4 | +13.1 |
| 21 | 802.9 | 18.36 | 809.8 | +6.8 |
| 22 | 868.6 | 2.99 | 882.5 | +13.8 |
| 23 | 881.2 | 5.82 | 889.1 | +7.9 |
| 24 | 906.4 | 17.15 | 920.8 | +14.4 |
| 25 | 948.0 | 2.58 | 964.1 | +16.1 |
| 26 | 957.2 | 0.30 | 985.3 | +28.2 |
| 27 | 991.0 | 0.07 | 1005.3 | +14.3 |
| 28 | 996.8 | 10.53 | 1019.6 | +22.8 |
| 29 | 1018.8 | 0.00 | 1026.2 | +7.4 |
| 30 | 1022.5 | 12.26 | 1036.8 | +14.3 |
| 31 | 1061.9 | 6.94 | 1072.3 | +10.3 |
| 32 | 1068.2 | 15.21 | 1077.3 | +9.1 |
| 33 | 1079.8 | 4.68 | 1086.6 | +6.9 |
| 34 | 1166.2 | 7.50 | 1168.1 | +1.9 |
| 35 | 1197.4 | 3.21 | 1186.9 | -10.5 |
| 36 | 1212.2 | 0.97 | 1215.8 | +3.6 |
| 37 | 1255.7 | 21.95 | 1242.8 | -13.0 |
| 38 | 1259.4 | 39.59 | 1264.4 | +4.9 |
| 39 | 1313.3 | 4.26 | 1318.6 | +5.3 |
| 40 | 1390.2 | 17.02 | 1388.2 | -2.0 |
| 41 | 1404.8 | 4.03 | 1410.8 | +5.9 |
| 42 | 1428.5 | 19.30 | 1432.1 | +3.6 |
| 43 | 1444.8 | 1.40 | 1453.8 | +9.0 |
| 44 | 1459.0 | 6.56 | 1469.2 | +10.2 |
| 45 | 1474.2 | 14.59 | 1484.6 | +10.4 |
| 46 | 1503.4 | 0.64 | 1517.5 | +14.1 |
| 47 | 1513.0 | 6.07 | 1517.8 | +4.8 |
| 48 | 1526.1 | 1.40 | 1534.8 | +8.7 |
| 49 | 1565.8 | 24.10 | 1593.0 | +27.2 |
| 50 | 1622.9 | 40.61 | 1657.7 | +34.8 |
| 51 | 1658.1 | 16.51 | 1686.8 | +28.6 |
| 52 | 1682.3 | 5.93 | 1726.2 | +43.9 |
| 53 | 1782.5 | 235.68 | 1815.5 | +33.0 |
| 54 | 2964.3 | 97.97 | 3017.3 | +53.0 |
| 55 | 3045.4 | 30.00 | 3079.9 | +34.5 |
| 56 | 3098.4 | 16.69 | 3148.1 | +49.7 |
| 57 | 3128.3 | 14.13 | 3175.4 | +47.0 |
| 58 | 3174.0 | 10.29 | 3218.3 | +44.3 |
| 59 | 3181.6 | 6.38 | 3224.8 | +43.1 |
| 60 | 3192.1 | 11.77 | 3234.9 | +42.9 |
| 61 | 3201.5 | 1.19 | 3245.7 | +44.2 |
| 62 | 3207.5 | 29.33 | 3250.3 | +42.7 |
| 63 | 3223.1 | 18.29 | 3267.7 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-21, 2026-09-30 00:22:08 → 2026-09-30 01:20:26, 3498 s, peak 4.56 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