phenanthridine+CH3 C14H11N
A2_3e6f108b14 · SMILES Cc1ccc2c(cnc3ccccc32)c1 · InChIKey XMSPPUGRTGUHLK-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
55 infrared-active bands (500–3500 cm⁻¹); the strongest at 779 cm⁻¹ (12.8 µm), 52 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 | 69.9 | 0.57 | 64.4 | -5.5 |
| 2 | 77.2 | 0.12 | 97.0 | +19.8 |
| 3 | 104.3 | 0.12 | 115.9 | +11.6 |
| 4 | 182.3 | 0.26 | 192.7 | +10.4 |
| 5 | 198.9 | 0.57 | 204.1 | +5.2 |
| 6 | 236.5 | 0.08 | 243.9 | +7.4 |
| 7 | 316.3 | 0.22 | 320.7 | +4.4 |
| 8 | 319.9 | 1.77 | 330.4 | +10.4 |
| 9 | 402.6 | 0.36 | 406.9 | +4.3 |
| 10 | 419.2 | 1.94 | 429.5 | +10.3 |
| 11 | 447.7 | 4.81 | 451.4 | +3.6 |
| 12 | 470.0 | 3.56 | 474.9 | +4.9 |
| 13 | 509.0 | 0.58 | 513.6 | +4.6 |
| 14 | 532.8 | 0.76 | 544.6 | +11.8 |
| 15 | 555.2 | 1.23 | 560.8 | +5.5 |
| 16 | 564.3 | 0.78 | 568.8 | +4.5 |
| 17 | 585.2 | 1.07 | 589.5 | +4.3 |
| 18 | 626.2 | 0.18 | 638.9 | +12.7 |
| 19 | 691.4 | 7.77 | 696.9 | +5.5 |
| 20 | 733.7 | 4.52 | 743.5 | +9.9 |
| 21 | 738.4 | 0.87 | 747.6 | +9.3 |
| 22 | 779.2 | 52.49 | 790.4 | +11.2 |
| 23 | 798.9 | 3.82 | 808.0 | +9.2 |
| 24 | 806.3 | 4.05 | 812.1 | +5.8 |
| 25 | 838.4 | 11.92 | 852.2 | +13.8 |
| 26 | 875.3 | 10.13 | 885.3 | +10.1 |
| 27 | 883.8 | 0.83 | 897.7 | +13.9 |
| 28 | 899.6 | 0.16 | 909.8 | +10.2 |
| 29 | 950.2 | 0.04 | 966.1 | +16.0 |
| 30 | 956.2 | 3.10 | 976.0 | +19.8 |
| 31 | 960.3 | 4.44 | 984.4 | +24.2 |
| 32 | 970.1 | 5.76 | 998.2 | +28.0 |
| 33 | 991.8 | 0.19 | 1019.1 | +27.2 |
| 34 | 1019.1 | 0.19 | 1026.6 | +7.5 |
| 35 | 1035.5 | 7.04 | 1039.9 | +4.4 |
| 36 | 1064.4 | 2.98 | 1071.5 | +7.1 |
| 37 | 1077.4 | 4.54 | 1083.8 | +6.4 |
| 38 | 1135.3 | 1.50 | 1138.5 | +3.2 |
| 39 | 1178.0 | 0.44 | 1171.8 | -6.3 |
| 40 | 1191.0 | 0.92 | 1192.0 | +1.0 |
| 41 | 1201.2 | 6.12 | 1204.3 | +3.1 |
| 42 | 1231.8 | 0.60 | 1231.3 | -0.4 |
| 43 | 1269.7 | 3.91 | 1273.5 | +3.7 |
| 44 | 1277.8 | 12.26 | 1283.5 | +5.7 |
| 45 | 1311.4 | 0.98 | 1314.4 | +3.0 |
| 46 | 1337.5 | 1.58 | 1334.9 | -2.6 |
| 47 | 1377.7 | 0.97 | 1374.2 | -3.5 |
| 48 | 1399.8 | 10.63 | 1394.6 | -5.2 |
| 49 | 1424.8 | 1.07 | 1435.9 | +11.1 |
| 50 | 1444.0 | 0.66 | 1454.4 | +10.4 |
| 51 | 1455.3 | 1.35 | 1462.8 | +7.5 |
| 52 | 1471.5 | 0.75 | 1494.1 | +22.6 |
| 53 | 1507.4 | 8.70 | 1520.6 | +13.2 |
| 54 | 1513.8 | 6.00 | 1521.4 | +7.6 |
| 55 | 1522.2 | 15.64 | 1530.6 | +8.4 |
| 56 | 1537.5 | 8.85 | 1557.4 | +19.9 |
| 57 | 1582.4 | 10.41 | 1612.2 | +29.7 |
| 58 | 1624.9 | 6.70 | 1659.5 | +34.7 |
| 59 | 1644.8 | 36.46 | 1678.1 | +33.3 |
| 60 | 1667.6 | 1.19 | 1707.2 | +39.6 |
| 61 | 1680.9 | 2.33 | 1724.2 | +43.3 |
| 62 | 3043.1 | 39.20 | 3078.1 | +35.0 |
| 63 | 3093.9 | 19.08 | 3144.2 | +50.3 |
| 64 | 3128.2 | 14.15 | 3175.1 | +46.9 |
| 65 | 3135.1 | 29.99 | 3180.7 | +45.6 |
| 66 | 3174.2 | 22.06 | 3218.4 | +44.2 |
| 67 | 3177.7 | 16.79 | 3221.7 | +44.0 |
| 68 | 3185.4 | 2.94 | 3228.6 | +43.2 |
| 69 | 3197.3 | 10.02 | 3241.1 | +43.8 |
| 70 | 3206.5 | 8.88 | 3250.6 | +44.0 |
| 71 | 3216.4 | 30.44 | 3260.3 | +44.0 |
| 72 | 3219.3 | 18.20 | 3262.7 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 20 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, 2026-09-22 14:37:46 → 2026-09-22 15:59:08, 4882 s, peak 5.6 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