naphthalene+OCH3+NO2 C11H9NO3
B_663eaca2f1 · SMILES COc1ccc2ccccc2c1[N+](=O)[O-] · InChIKey XDNSKIDXVJNJFO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1326 cm⁻¹ (7.5 µm), 284 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)
66 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 | -58.6 | 0.02 | 77.0 | +135.6 |
| 2 | 62.0 | 3.53 | 89.4 | +27.4 |
| 3 | 91.3 | 0.00 | 116.4 | +25.2 |
| 4 | 126.6 | 0.96 | 145.3 | +18.7 |
| 5 | 140.7 | 2.03 | 148.6 | +7.9 |
| 6 | 184.5 | 0.26 | 195.6 | +11.1 |
| 7 | 191.3 | 3.39 | 196.4 | +5.1 |
| 8 | 232.9 | 0.01 | 244.5 | +11.6 |
| 9 | 281.9 | 1.88 | 293.6 | +11.7 |
| 10 | 340.1 | 3.33 | 344.9 | +4.9 |
| 11 | 367.4 | 0.23 | 372.7 | +5.3 |
| 12 | 400.0 | 0.10 | 414.2 | +14.3 |
| 13 | 415.9 | 1.12 | 422.8 | +6.9 |
| 14 | 456.8 | 4.53 | 465.3 | +8.4 |
| 15 | 533.4 | 0.05 | 543.6 | +10.2 |
| 16 | 539.8 | 0.78 | 545.6 | +5.8 |
| 17 | 565.2 | 5.31 | 575.9 | +10.7 |
| 18 | 595.9 | 2.20 | 610.8 | +14.8 |
| 19 | 663.5 | 19.88 | 670.7 | +7.2 |
| 20 | 689.2 | 1.82 | 707.6 | +18.4 |
| 21 | 712.7 | 7.86 | 719.1 | +6.4 |
| 22 | 741.3 | 4.73 | 761.6 | +20.3 |
| 23 | 754.8 | 8.06 | 765.8 | +10.9 |
| 24 | 771.5 | 17.90 | 787.3 | +15.8 |
| 25 | 807.1 | 24.27 | 820.2 | +13.1 |
| 26 | 818.0 | 41.88 | 832.9 | +15.0 |
| 27 | 866.4 | 5.84 | 883.1 | +16.8 |
| 28 | 879.7 | 16.76 | 890.3 | +10.5 |
| 29 | 944.1 | 0.06 | 960.6 | +16.4 |
| 30 | 948.4 | 3.79 | 975.2 | +26.8 |
| 31 | 957.2 | 0.98 | 990.1 | +32.9 |
| 32 | 989.0 | 0.17 | 1018.8 | +29.8 |
| 33 | 1041.6 | 2.25 | 1057.9 | +16.3 |
| 34 | 1055.2 | 6.28 | 1064.1 | +8.9 |
| 35 | 1125.1 | 101.97 | 1138.7 | +13.6 |
| 36 | 1178.5 | 0.55 | 1176.0 | -2.5 |
| 37 | 1183.5 | 0.92 | 1184.6 | +1.1 |
| 38 | 1194.9 | 11.60 | 1189.2 | -5.7 |
| 39 | 1197.7 | 2.36 | 1200.2 | +2.5 |
| 40 | 1218.3 | 3.08 | 1218.4 | +0.1 |
| 41 | 1256.1 | 4.77 | 1249.9 | -6.3 |
| 42 | 1294.2 | 44.83 | 1303.1 | +8.8 |
| 43 | 1325.8 | 284.38 | 1331.9 | +6.0 |
| 44 | 1394.7 | 7.44 | 1388.9 | -5.7 |
| 45 | 1413.4 | 45.99 | 1416.5 | +3.1 |
| 46 | 1417.2 | 19.30 | 1426.7 | +9.5 |
| 47 | 1438.8 | 90.17 | 1477.8 | +39.1 |
| 48 | 1481.6 | 11.77 | 1496.6 | +15.0 |
| 49 | 1498.7 | 19.32 | 1506.5 | +7.8 |
| 50 | 1523.3 | 6.41 | 1530.1 | +6.8 |
| 51 | 1528.0 | 60.48 | 1537.5 | +9.5 |
| 52 | 1534.1 | 4.75 | 1547.2 | +13.2 |
| 53 | 1566.0 | 61.78 | 1594.8 | +28.9 |
| 54 | 1623.8 | 2.07 | 1658.5 | +34.7 |
| 55 | 1652.1 | 267.65 | 1679.7 | +27.6 |
| 56 | 1664.0 | 51.13 | 1691.3 | +27.4 |
| 57 | 1688.2 | 69.73 | 1734.4 | +46.2 |
| 58 | 3036.5 | 59.92 | 3072.1 | +35.6 |
| 59 | 3100.9 | 34.77 | 3148.3 | +47.4 |
| 60 | 3171.1 | 17.81 | 3213.8 | +42.7 |
| 61 | 3183.3 | 1.72 | 3226.8 | +43.5 |
| 62 | 3191.9 | 5.46 | 3235.5 | +43.6 |
| 63 | 3195.1 | 12.19 | 3237.7 | +42.7 |
| 64 | 3208.3 | 20.62 | 3251.0 | +42.7 |
| 65 | 3217.9 | 15.52 | 3260.6 | +42.7 |
| 66 | 3233.3 | 7.04 | 3277.2 | +43.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 5 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 16:27:18 → 2026-09-30 17:50:32, 4994 s, peak 5.56 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest