phenanthrene+NO2 C14H9NO2
A2_19eaf39036 · SMILES O=[N+]([O-])c1ccc2ccc3ccccc3c2c1 · InChIKey CPRHWWUDRYJODK-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 1391 cm⁻¹ (7.2 µm), 467 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)
72 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 | 49.7 | 0.00 | 82.5 | +32.8 |
| 2 | 65.8 | 0.74 | 112.3 | +46.5 |
| 3 | 109.8 | 0.79 | 128.7 | +18.9 |
| 4 | 141.8 | 1.13 | 153.4 | +11.6 |
| 5 | 158.7 | 0.23 | 169.3 | +10.6 |
| 6 | 247.4 | 0.55 | 256.1 | +8.7 |
| 7 | 279.1 | 4.46 | 292.4 | +13.3 |
| 8 | 286.5 | 0.75 | 299.8 | +13.3 |
| 9 | 327.8 | 0.23 | 334.8 | +7.0 |
| 10 | 410.1 | 0.15 | 421.9 | +11.9 |
| 11 | 429.3 | 0.65 | 432.8 | +3.5 |
| 12 | 442.2 | 4.24 | 449.5 | +7.3 |
| 13 | 450.7 | 2.11 | 458.9 | +8.2 |
| 14 | 513.4 | 1.87 | 522.4 | +9.1 |
| 15 | 526.5 | 0.16 | 529.9 | +3.5 |
| 16 | 556.7 | 2.62 | 564.6 | +7.9 |
| 17 | 560.0 | 0.46 | 568.8 | +8.7 |
| 18 | 594.2 | 0.01 | 608.8 | +14.6 |
| 19 | 630.6 | 9.45 | 636.4 | +5.7 |
| 20 | 639.6 | 3.05 | 644.2 | +4.6 |
| 21 | 719.8 | 6.77 | 733.1 | +13.4 |
| 22 | 728.0 | 1.02 | 733.8 | +5.7 |
| 23 | 747.4 | 34.67 | 756.8 | +9.4 |
| 24 | 749.4 | 3.37 | 762.7 | +13.4 |
| 25 | 766.5 | 12.66 | 779.5 | +13.0 |
| 26 | 801.4 | 0.88 | 813.5 | +12.1 |
| 27 | 823.2 | 15.36 | 835.3 | +12.1 |
| 28 | 823.7 | 27.63 | 835.7 | +12.0 |
| 29 | 870.6 | 34.06 | 885.7 | +15.1 |
| 30 | 887.9 | 10.16 | 903.2 | +15.3 |
| 31 | 894.0 | 2.69 | 903.7 | +9.7 |
| 32 | 911.3 | 14.82 | 925.0 | +13.7 |
| 33 | 926.9 | 9.97 | 947.0 | +20.1 |
| 34 | 953.5 | 5.05 | 981.2 | +27.7 |
| 35 | 975.8 | 0.00 | 1002.7 | +26.8 |
| 36 | 986.5 | 0.25 | 1015.0 | +28.4 |
| 37 | 993.4 | 0.01 | 1022.5 | +29.1 |
| 38 | 1044.4 | 0.31 | 1051.8 | +7.4 |
| 39 | 1069.9 | 7.26 | 1076.2 | +6.3 |
| 40 | 1116.5 | 34.17 | 1125.1 | +8.6 |
| 41 | 1140.8 | 25.84 | 1154.7 | +13.9 |
| 42 | 1175.8 | 3.32 | 1168.3 | -7.5 |
| 43 | 1188.1 | 2.39 | 1180.8 | -7.3 |
| 44 | 1199.8 | 0.82 | 1198.5 | -1.4 |
| 45 | 1238.9 | 6.90 | 1225.8 | -13.1 |
| 46 | 1254.4 | 0.15 | 1260.8 | +6.4 |
| 47 | 1272.4 | 31.50 | 1278.6 | +6.2 |
| 48 | 1302.1 | 2.12 | 1304.9 | +2.8 |
| 49 | 1329.7 | 0.63 | 1336.2 | +6.5 |
| 50 | 1384.8 | 40.29 | 1369.3 | -15.6 |
| 51 | 1390.8 | 467.07 | 1392.2 | +1.4 |
| 52 | 1404.7 | 1.66 | 1437.4 | +32.7 |
| 53 | 1444.2 | 6.46 | 1459.2 | +15.0 |
| 54 | 1469.8 | 6.60 | 1480.1 | +10.3 |
| 55 | 1475.4 | 0.96 | 1488.7 | +13.3 |
| 56 | 1500.0 | 3.18 | 1510.9 | +11.0 |
| 57 | 1551.6 | 2.38 | 1576.9 | +25.3 |
| 58 | 1572.8 | 45.94 | 1598.0 | +25.1 |
| 59 | 1614.1 | 61.74 | 1642.7 | +28.7 |
| 60 | 1642.4 | 42.73 | 1676.8 | +34.4 |
| 61 | 1660.1 | 26.10 | 1687.3 | +27.2 |
| 62 | 1673.1 | 26.18 | 1710.3 | +37.3 |
| 63 | 1677.3 | 29.90 | 1722.7 | +45.4 |
| 64 | 3181.2 | 0.27 | 3225.0 | +43.8 |
| 65 | 3183.9 | 4.85 | 3226.4 | +42.4 |
| 66 | 3194.5 | 8.19 | 3237.2 | +42.7 |
| 67 | 3195.0 | 4.88 | 3238.2 | +43.2 |
| 68 | 3201.6 | 31.05 | 3244.5 | +42.9 |
| 69 | 3208.6 | 28.63 | 3251.1 | +42.5 |
| 70 | 3219.7 | 14.52 | 3263.0 | +43.3 |
| 71 | 3255.7 | 1.58 | 3298.0 | +42.3 |
| 72 | 3262.7 | 0.18 | 3307.6 | +44.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-12, 2026-09-21 00:28:34 → 2026-09-21 02:08:31, 5997 s, peak 6.25 GB, deck 97ed2d67c66b
- 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