naphthalene+NO2+vinyl C12H9NO2
B_8452229003 · SMILES C=Cc1cc2ccccc2cc1[N+](=O)[O-] · InChIKey SHMKWGUCCXJJKU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1388 cm⁻¹ (7.2 µm), 357 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 | 46.6 | 0.13 | 91.9 | +45.3 |
| 2 | 79.5 | 0.80 | 110.6 | +31.1 |
| 3 | 97.4 | 0.14 | 117.4 | +20.0 |
| 4 | 125.8 | 0.96 | 132.5 | +6.7 |
| 5 | 187.3 | 0.52 | 197.7 | +10.4 |
| 6 | 230.4 | 1.59 | 241.0 | +10.6 |
| 7 | 251.1 | 2.70 | 262.8 | +11.7 |
| 8 | 304.9 | 0.71 | 304.3 | -0.6 |
| 9 | 336.3 | 0.14 | 341.5 | +5.2 |
| 10 | 360.2 | 1.65 | 366.6 | +6.3 |
| 11 | 404.9 | 0.24 | 416.1 | +11.3 |
| 12 | 419.3 | 1.13 | 428.3 | +9.0 |
| 13 | 471.3 | 0.50 | 478.4 | +7.0 |
| 14 | 493.2 | 9.10 | 500.3 | +7.1 |
| 15 | 531.6 | 1.72 | 541.7 | +10.2 |
| 16 | 595.2 | 2.04 | 602.8 | +7.6 |
| 17 | 612.8 | 7.15 | 618.5 | +5.7 |
| 18 | 626.7 | 3.66 | 635.6 | +8.8 |
| 19 | 642.4 | 1.72 | 647.5 | +5.1 |
| 20 | 712.5 | 5.76 | 721.6 | +9.1 |
| 21 | 738.7 | 0.72 | 751.1 | +12.4 |
| 22 | 768.9 | 19.83 | 777.3 | +8.4 |
| 23 | 775.0 | 0.61 | 789.3 | +14.3 |
| 24 | 784.2 | 25.86 | 803.9 | +19.7 |
| 25 | 805.2 | 12.20 | 817.1 | +11.9 |
| 26 | 857.4 | 26.05 | 871.4 | +14.0 |
| 27 | 873.3 | 0.59 | 888.7 | +15.4 |
| 28 | 918.6 | 8.71 | 928.0 | +9.4 |
| 29 | 925.6 | 22.22 | 941.4 | +15.8 |
| 30 | 937.0 | 5.14 | 958.9 | +21.9 |
| 31 | 941.5 | 29.18 | 964.1 | +22.7 |
| 32 | 967.8 | 6.67 | 997.7 | +29.9 |
| 33 | 998.2 | 0.00 | 1025.3 | +27.1 |
| 34 | 1019.4 | 12.16 | 1030.5 | +11.2 |
| 35 | 1041.6 | 17.96 | 1053.1 | +11.5 |
| 36 | 1049.5 | 4.02 | 1058.9 | +9.4 |
| 37 | 1097.1 | 5.41 | 1107.7 | +10.7 |
| 38 | 1167.0 | 10.05 | 1168.5 | +1.5 |
| 39 | 1190.4 | 1.47 | 1174.9 | -15.5 |
| 40 | 1197.1 | 20.58 | 1207.3 | +10.2 |
| 41 | 1255.8 | 2.14 | 1245.1 | -10.7 |
| 42 | 1265.6 | 2.57 | 1269.5 | +4.0 |
| 43 | 1304.0 | 5.23 | 1310.9 | +6.9 |
| 44 | 1344.8 | 1.02 | 1349.6 | +4.8 |
| 45 | 1370.2 | 6.08 | 1380.8 | +10.6 |
| 46 | 1388.2 | 357.17 | 1395.1 | +6.9 |
| 47 | 1411.3 | 32.50 | 1430.5 | +19.3 |
| 48 | 1428.5 | 0.98 | 1437.8 | +9.3 |
| 49 | 1464.1 | 4.45 | 1469.5 | +5.4 |
| 50 | 1480.8 | 9.38 | 1496.9 | +16.1 |
| 51 | 1505.1 | 0.21 | 1523.4 | +18.3 |
| 52 | 1548.1 | 4.39 | 1574.1 | +26.0 |
| 53 | 1613.8 | 67.06 | 1641.7 | +28.0 |
| 54 | 1624.0 | 73.25 | 1653.5 | +29.4 |
| 55 | 1660.7 | 83.59 | 1690.3 | +29.5 |
| 56 | 1681.1 | 23.78 | 1730.4 | +49.3 |
| 57 | 1706.2 | 7.27 | 1738.8 | +32.6 |
| 58 | 3169.0 | 5.40 | 3207.5 | +38.5 |
| 59 | 3185.6 | 1.63 | 3228.3 | +42.7 |
| 60 | 3191.1 | 0.30 | 3233.8 | +42.7 |
| 61 | 3201.9 | 9.64 | 3244.8 | +42.9 |
| 62 | 3204.1 | 18.56 | 3247.6 | +43.5 |
| 63 | 3213.8 | 3.15 | 3256.7 | +42.9 |
| 64 | 3214.5 | 24.72 | 3259.9 | +45.5 |
| 65 | 3238.8 | 0.92 | 3282.4 | +43.6 |
| 66 | 3252.6 | 14.40 | 3296.1 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-16, 2026-09-30 15:09:23 → 2026-09-30 16:22:25, 4381 s, peak 5.22 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