phenanthridine+NO2 C13H8N2O2
A2_2743aef5e8 · SMILES O=[N+]([O-])c1cccc2c1cnc1ccccc12 · InChIKey QIZUSRIJUXMGLN-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1394 cm⁻¹ (7.2 µm), 163 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)
69 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 | 50.6 | 0.20 | 68.1 | +17.5 |
| 2 | 60.9 | 0.19 | 113.0 | +52.1 |
| 3 | 97.3 | 0.49 | 124.9 | +27.6 |
| 4 | 158.3 | 1.80 | 174.4 | +16.1 |
| 5 | 185.8 | 1.75 | 196.7 | +10.9 |
| 6 | 241.1 | 0.07 | 247.4 | +6.3 |
| 7 | 249.9 | 0.87 | 264.9 | +15.0 |
| 8 | 269.5 | 1.06 | 276.6 | +7.1 |
| 9 | 356.6 | 1.63 | 369.7 | +13.1 |
| 10 | 390.0 | 0.56 | 397.9 | +7.9 |
| 11 | 422.8 | 2.60 | 435.1 | +12.3 |
| 12 | 451.0 | 3.36 | 459.9 | +8.9 |
| 13 | 472.0 | 2.32 | 480.5 | +8.5 |
| 14 | 508.5 | 0.59 | 519.4 | +10.9 |
| 15 | 519.8 | 0.14 | 526.2 | +6.5 |
| 16 | 543.4 | 0.61 | 552.6 | +9.3 |
| 17 | 569.4 | 1.89 | 574.8 | +5.3 |
| 18 | 602.1 | 0.97 | 611.0 | +8.9 |
| 19 | 615.5 | 0.34 | 628.3 | +12.9 |
| 20 | 651.0 | 10.21 | 657.8 | +6.8 |
| 21 | 722.7 | 4.99 | 736.6 | +13.8 |
| 22 | 738.2 | 4.87 | 745.6 | +7.4 |
| 23 | 751.5 | 39.98 | 768.2 | +16.8 |
| 24 | 776.3 | 51.15 | 787.1 | +10.8 |
| 25 | 781.9 | 20.32 | 795.8 | +13.9 |
| 26 | 788.4 | 2.03 | 805.5 | +17.2 |
| 27 | 839.5 | 6.04 | 848.5 | +9.0 |
| 28 | 843.4 | 5.51 | 860.1 | +16.7 |
| 29 | 885.5 | 1.29 | 901.2 | +15.7 |
| 30 | 889.2 | 10.37 | 905.4 | +16.2 |
| 31 | 907.6 | 27.41 | 922.9 | +15.3 |
| 32 | 936.1 | 1.42 | 959.4 | +23.3 |
| 33 | 952.5 | 0.99 | 970.7 | +18.1 |
| 34 | 966.8 | 5.65 | 989.5 | +22.7 |
| 35 | 988.6 | 1.47 | 1021.6 | +33.1 |
| 36 | 998.1 | 0.12 | 1026.5 | +28.4 |
| 37 | 1055.4 | 7.12 | 1066.1 | +10.7 |
| 38 | 1072.9 | 1.65 | 1082.9 | +10.0 |
| 39 | 1110.8 | 1.53 | 1110.3 | -0.5 |
| 40 | 1147.7 | 1.94 | 1151.8 | +4.1 |
| 41 | 1182.6 | 9.26 | 1182.4 | -0.2 |
| 42 | 1199.0 | 0.21 | 1201.2 | +2.1 |
| 43 | 1222.1 | 18.79 | 1220.9 | -1.2 |
| 44 | 1237.9 | 1.45 | 1245.6 | +7.6 |
| 45 | 1279.0 | 24.99 | 1291.6 | +12.6 |
| 46 | 1291.2 | 1.04 | 1296.9 | +5.7 |
| 47 | 1328.8 | 4.38 | 1323.1 | -5.7 |
| 48 | 1380.1 | 44.52 | 1369.2 | -10.9 |
| 49 | 1387.9 | 87.47 | 1389.3 | +1.4 |
| 50 | 1394.2 | 162.83 | 1438.5 | +44.3 |
| 51 | 1429.1 | 24.86 | 1445.3 | +16.3 |
| 52 | 1449.0 | 9.90 | 1453.3 | +4.3 |
| 53 | 1488.4 | 4.57 | 1506.3 | +17.9 |
| 54 | 1503.0 | 1.57 | 1515.7 | +12.7 |
| 55 | 1526.4 | 17.22 | 1553.9 | +27.5 |
| 56 | 1576.7 | 1.96 | 1604.4 | +27.7 |
| 57 | 1621.6 | 12.37 | 1651.4 | +29.8 |
| 58 | 1625.4 | 134.39 | 1656.5 | +31.2 |
| 59 | 1642.6 | 75.73 | 1678.2 | +35.6 |
| 60 | 1667.7 | 5.06 | 1706.7 | +39.0 |
| 61 | 1672.1 | 14.51 | 1713.2 | +41.0 |
| 62 | 3190.5 | 1.41 | 3233.2 | +42.7 |
| 63 | 3202.4 | 14.86 | 3245.6 | +43.3 |
| 64 | 3208.2 | 7.61 | 3250.6 | +42.4 |
| 65 | 3213.9 | 10.52 | 3257.7 | +43.8 |
| 66 | 3223.9 | 13.52 | 3266.2 | +42.3 |
| 67 | 3232.5 | 14.26 | 3276.5 | +44.0 |
| 68 | 3241.2 | 2.25 | 3287.1 | +45.9 |
| 69 | 3251.9 | 1.27 | 3294.5 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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-hel1-10, 2026-09-21 11:53:56 → 2026-09-21 13:29:53, 5757 s, peak 6.26 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