naphthalene+OH+NO2 C10H7NO3
B_04adef2ece · SMILES O=[N+]([O-])c1ccc2c(O)cccc2c1 · InChIKey VOBPSSPZWWISCT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1394 cm⁻¹ (7.2 µm), 436 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)
57 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 | 52.3 | 6.47 | 89.4 | +37.2 |
| 2 | 67.3 | 5.29 | 123.9 | +56.6 |
| 3 | 101.8 | 25.64 | 144.0 | +42.2 |
| 4 | 179.9 | 5.98 | 196.4 | +16.5 |
| 5 | 201.8 | 65.53 | 259.9 | +58.1 |
| 6 | 255.1 | 0.15 | 280.1 | +24.9 |
| 7 | 269.4 | 1.80 | 283.1 | +13.8 |
| 8 | 293.1 | 4.93 | 310.5 | +17.4 |
| 9 | 360.8 | 0.63 | 373.3 | +12.5 |
| 10 | 430.7 | 10.06 | 439.1 | +8.4 |
| 11 | 469.2 | 7.13 | 478.0 | +8.8 |
| 12 | 488.8 | 0.07 | 500.4 | +11.6 |
| 13 | 494.9 | 0.13 | 503.0 | +8.0 |
| 14 | 556.8 | 8.04 | 564.0 | +7.2 |
| 15 | 581.4 | 3.39 | 585.8 | +4.5 |
| 16 | 592.3 | 4.90 | 604.9 | +12.6 |
| 17 | 623.1 | 6.88 | 630.8 | +7.7 |
| 18 | 628.9 | 0.56 | 643.6 | +14.7 |
| 19 | 733.1 | 7.10 | 743.3 | +10.2 |
| 20 | 735.7 | 6.00 | 747.1 | +11.4 |
| 21 | 763.7 | 15.87 | 781.2 | +17.5 |
| 22 | 797.1 | 53.33 | 808.5 | +11.4 |
| 23 | 805.6 | 37.80 | 816.3 | +10.6 |
| 24 | 822.4 | 2.88 | 842.5 | +20.1 |
| 25 | 863.4 | 6.77 | 872.6 | +9.2 |
| 26 | 896.9 | 5.22 | 913.9 | +17.0 |
| 27 | 944.1 | 6.71 | 960.8 | +16.7 |
| 28 | 954.8 | 10.34 | 967.8 | +13.0 |
| 29 | 960.5 | 5.58 | 988.7 | +28.2 |
| 30 | 978.0 | 2.33 | 1008.3 | +30.3 |
| 31 | 1058.9 | 8.32 | 1065.8 | +6.9 |
| 32 | 1102.1 | 48.38 | 1112.8 | +10.7 |
| 33 | 1132.3 | 26.52 | 1142.9 | +10.6 |
| 34 | 1189.3 | 12.48 | 1183.1 | -6.2 |
| 35 | 1195.2 | 59.94 | 1191.7 | -3.5 |
| 36 | 1217.9 | 100.04 | 1224.7 | +6.8 |
| 37 | 1247.8 | 24.26 | 1246.3 | -1.5 |
| 38 | 1296.8 | 59.47 | 1302.7 | +5.9 |
| 39 | 1324.4 | 35.74 | 1326.8 | +2.5 |
| 40 | 1394.0 | 435.50 | 1401.5 | +7.5 |
| 41 | 1396.0 | 48.90 | 1424.7 | +28.8 |
| 42 | 1418.3 | 20.30 | 1436.3 | +18.0 |
| 43 | 1440.2 | 13.81 | 1444.2 | +4.0 |
| 44 | 1484.7 | 76.40 | 1500.6 | +15.9 |
| 45 | 1509.8 | 10.09 | 1525.8 | +16.0 |
| 46 | 1566.7 | 7.77 | 1595.0 | +28.4 |
| 47 | 1623.1 | 166.96 | 1649.8 | +26.7 |
| 48 | 1645.8 | 1.53 | 1677.9 | +32.1 |
| 49 | 1666.1 | 94.72 | 1693.2 | +27.1 |
| 50 | 1685.8 | 8.40 | 1730.0 | +44.2 |
| 51 | 3171.8 | 19.09 | 3218.8 | +46.9 |
| 52 | 3195.9 | 2.33 | 3238.2 | +42.2 |
| 53 | 3210.4 | 15.14 | 3252.7 | +42.3 |
| 54 | 3222.6 | 8.55 | 3264.6 | +42.0 |
| 55 | 3241.0 | 1.19 | 3283.8 | +42.8 |
| 56 | 3257.6 | 3.08 | 3300.1 | +42.5 |
| 57 | 3778.0 | 32.69 | 3818.2 | +40.1 |
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: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 16:47:06 → 2026-09-25 17:39:51, 3165 s, peak 4.3 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