naphthalene+COOH+NO2 C11H7NO4
B_31b2c537d6 · SMILES O=C(O)c1ccc2ccc([N+](=O)[O-])cc2c1 · InChIKey CRVDSKGOQSDXSB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1198 cm⁻¹ (8.3 µm), 425 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 | 52.1 | 0.16 | 86.7 | +34.5 |
| 2 | 55.3 | 0.37 | 106.4 | +51.1 |
| 3 | 92.5 | 0.31 | 119.7 | +27.2 |
| 4 | 108.9 | 1.35 | 127.6 | +18.7 |
| 5 | 123.9 | 0.36 | 136.1 | +12.2 |
| 6 | 219.8 | 2.41 | 235.4 | +15.6 |
| 7 | 249.7 | 0.03 | 260.8 | +11.1 |
| 8 | 259.8 | 3.13 | 275.4 | +15.5 |
| 9 | 296.5 | 0.54 | 301.9 | +5.4 |
| 10 | 365.2 | 0.90 | 373.6 | +8.4 |
| 11 | 375.6 | 2.30 | 383.8 | +8.2 |
| 12 | 410.1 | 0.41 | 420.9 | +10.8 |
| 13 | 483.4 | 15.99 | 489.1 | +5.7 |
| 14 | 511.0 | 1.72 | 517.9 | +6.8 |
| 15 | 514.8 | 0.61 | 530.8 | +16.0 |
| 16 | 554.8 | 7.48 | 562.2 | +7.4 |
| 17 | 591.1 | 48.26 | 598.5 | +7.4 |
| 18 | 599.0 | 36.82 | 622.4 | +23.5 |
| 19 | 623.6 | 26.09 | 630.3 | +6.7 |
| 20 | 649.5 | 4.87 | 654.3 | +4.8 |
| 21 | 651.8 | 49.83 | 682.0 | +30.1 |
| 22 | 727.8 | 23.48 | 738.5 | +10.6 |
| 23 | 744.2 | 1.24 | 762.1 | +18.0 |
| 24 | 762.1 | 60.03 | 779.1 | +17.0 |
| 25 | 784.7 | 18.33 | 796.5 | +11.8 |
| 26 | 787.9 | 2.76 | 799.7 | +11.8 |
| 27 | 831.6 | 1.86 | 843.1 | +11.5 |
| 28 | 836.2 | 45.41 | 850.6 | +14.4 |
| 29 | 879.4 | 29.82 | 892.1 | +12.7 |
| 30 | 926.0 | 2.08 | 943.7 | +17.7 |
| 31 | 958.8 | 23.11 | 969.1 | +10.3 |
| 32 | 968.7 | 18.70 | 983.1 | +14.4 |
| 33 | 974.6 | 0.17 | 987.7 | +13.1 |
| 34 | 984.8 | 0.18 | 1008.9 | +24.1 |
| 35 | 994.1 | 0.13 | 1019.3 | +25.2 |
| 36 | 1106.9 | 80.99 | 1121.3 | +14.4 |
| 37 | 1128.0 | 5.59 | 1138.8 | +10.8 |
| 38 | 1169.3 | 40.73 | 1163.3 | -6.0 |
| 39 | 1185.9 | 26.43 | 1177.8 | -8.1 |
| 40 | 1198.3 | 425.39 | 1219.2 | +20.9 |
| 41 | 1238.5 | 2.72 | 1233.4 | -5.2 |
| 42 | 1271.3 | 0.13 | 1275.3 | +4.0 |
| 43 | 1294.4 | 9.46 | 1300.5 | +6.0 |
| 44 | 1364.2 | 17.18 | 1371.0 | +6.9 |
| 45 | 1387.2 | 239.69 | 1389.2 | +2.0 |
| 46 | 1395.1 | 289.94 | 1424.2 | +29.1 |
| 47 | 1424.6 | 6.69 | 1434.3 | +9.7 |
| 48 | 1430.1 | 1.27 | 1441.6 | +11.6 |
| 49 | 1472.4 | 33.59 | 1493.1 | +20.7 |
| 50 | 1502.7 | 8.46 | 1518.5 | +15.7 |
| 51 | 1558.5 | 3.11 | 1586.1 | +27.6 |
| 52 | 1616.2 | 102.99 | 1642.3 | +26.1 |
| 53 | 1644.6 | 25.08 | 1675.1 | +30.6 |
| 54 | 1664.6 | 35.36 | 1693.7 | +29.1 |
| 55 | 1685.2 | 106.45 | 1732.7 | +47.6 |
| 56 | 1824.5 | 278.36 | 1859.0 | +34.5 |
| 57 | 3194.4 | 3.67 | 3237.6 | +43.2 |
| 58 | 3200.0 | 13.12 | 3242.2 | +42.2 |
| 59 | 3218.6 | 0.16 | 3261.4 | +42.8 |
| 60 | 3237.1 | 2.40 | 3279.8 | +42.7 |
| 61 | 3242.5 | 2.09 | 3285.1 | +42.6 |
| 62 | 3255.8 | 2.81 | 3298.1 | +42.3 |
| 63 | 3696.8 | 94.91 | 3736.1 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-29 03:22:23 → 2026-09-29 04:37:17, 4494 s, peak 5.23 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