phenanthridine+CH3 C14H11N
A2_1e5e1afa5c · SMILES Cc1ccc2c(c1)ncc1ccccc12 · InChIKey GETVAVSPJPOZHM-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
52 infrared-active bands (500–3500 cm⁻¹); the strongest at 770 cm⁻¹ (13.0 µm), 42 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 | 65.9 | 0.62 | 61.1 | -4.8 |
| 2 | 73.8 | 0.40 | 94.6 | +20.8 |
| 3 | 105.4 | 0.40 | 116.7 | +11.3 |
| 4 | 186.8 | 0.37 | 197.5 | +10.7 |
| 5 | 200.2 | 1.04 | 205.7 | +5.5 |
| 6 | 233.9 | 0.03 | 241.6 | +7.8 |
| 7 | 315.7 | 0.08 | 322.4 | +6.7 |
| 8 | 317.7 | 0.36 | 326.9 | +9.2 |
| 9 | 394.3 | 0.09 | 397.8 | +3.6 |
| 10 | 419.5 | 1.03 | 430.1 | +10.6 |
| 11 | 447.7 | 3.44 | 451.5 | +3.8 |
| 12 | 471.7 | 2.77 | 476.1 | +4.4 |
| 13 | 510.8 | 1.05 | 515.4 | +4.6 |
| 14 | 530.7 | 0.01 | 541.7 | +11.0 |
| 15 | 554.7 | 1.30 | 561.5 | +6.8 |
| 16 | 569.8 | 0.04 | 574.4 | +4.7 |
| 17 | 582.3 | 1.05 | 586.1 | +3.9 |
| 18 | 636.6 | 8.69 | 651.1 | +14.5 |
| 19 | 694.2 | 7.30 | 699.1 | +4.9 |
| 20 | 735.8 | 0.69 | 748.1 | +12.3 |
| 21 | 741.7 | 0.97 | 750.0 | +8.3 |
| 22 | 769.8 | 42.11 | 779.1 | +9.3 |
| 23 | 781.1 | 3.14 | 788.9 | +7.8 |
| 24 | 799.8 | 16.78 | 809.8 | +10.0 |
| 25 | 835.0 | 7.67 | 849.0 | +14.0 |
| 26 | 879.2 | 0.12 | 893.8 | +14.5 |
| 27 | 897.0 | 11.16 | 906.0 | +9.0 |
| 28 | 918.4 | 2.96 | 926.7 | +8.4 |
| 29 | 944.4 | 2.34 | 964.8 | +20.4 |
| 30 | 951.3 | 0.84 | 968.3 | +17.0 |
| 31 | 954.5 | 1.67 | 983.1 | +28.7 |
| 32 | 970.0 | 7.20 | 995.4 | +25.4 |
| 33 | 991.3 | 0.14 | 1022.1 | +30.8 |
| 34 | 1019.0 | 0.04 | 1026.3 | +7.3 |
| 35 | 1037.2 | 10.01 | 1040.9 | +3.7 |
| 36 | 1066.2 | 2.62 | 1073.2 | +7.0 |
| 37 | 1076.8 | 4.47 | 1082.8 | +6.0 |
| 38 | 1138.6 | 0.73 | 1143.6 | +5.0 |
| 39 | 1175.8 | 0.43 | 1172.2 | -3.6 |
| 40 | 1185.0 | 2.31 | 1185.5 | +0.5 |
| 41 | 1196.6 | 0.12 | 1199.2 | +2.7 |
| 42 | 1235.4 | 6.56 | 1228.6 | -6.7 |
| 43 | 1264.3 | 1.95 | 1268.9 | +4.6 |
| 44 | 1288.8 | 13.75 | 1297.9 | +9.1 |
| 45 | 1308.8 | 0.91 | 1310.9 | +2.2 |
| 46 | 1335.8 | 0.40 | 1336.3 | +0.5 |
| 47 | 1374.6 | 3.24 | 1371.6 | -3.0 |
| 48 | 1395.2 | 6.00 | 1386.3 | -8.9 |
| 49 | 1435.1 | 0.18 | 1439.3 | +4.2 |
| 50 | 1442.8 | 0.16 | 1453.0 | +10.3 |
| 51 | 1448.5 | 3.54 | 1462.0 | +13.5 |
| 52 | 1481.4 | 4.30 | 1501.6 | +20.1 |
| 53 | 1500.7 | 5.53 | 1514.1 | +13.4 |
| 54 | 1514.3 | 5.90 | 1521.2 | +6.9 |
| 55 | 1525.7 | 14.53 | 1536.2 | +10.5 |
| 56 | 1535.5 | 17.75 | 1554.2 | +18.8 |
| 57 | 1580.3 | 3.18 | 1609.7 | +29.4 |
| 58 | 1621.5 | 8.98 | 1655.3 | +33.8 |
| 59 | 1646.3 | 29.14 | 1678.7 | +32.4 |
| 60 | 1669.7 | 35.95 | 1716.6 | +46.9 |
| 61 | 1680.8 | 5.94 | 1718.3 | +37.5 |
| 62 | 3042.0 | 40.10 | 3077.2 | +35.2 |
| 63 | 3092.1 | 20.36 | 3142.5 | +50.4 |
| 64 | 3130.1 | 15.80 | 3176.8 | +46.7 |
| 65 | 3134.8 | 31.71 | 3180.2 | +45.4 |
| 66 | 3177.0 | 15.20 | 3221.0 | +44.0 |
| 67 | 3181.0 | 3.46 | 3224.2 | +43.2 |
| 68 | 3190.0 | 15.12 | 3233.4 | +43.4 |
| 69 | 3201.7 | 7.23 | 3246.3 | +44.6 |
| 70 | 3204.3 | 5.19 | 3248.1 | +43.8 |
| 71 | 3208.5 | 32.10 | 3251.9 | +43.3 |
| 72 | 3217.8 | 26.11 | 3261.9 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 23 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-hel1-11, 2026-09-21 14:07:14 → 2026-09-21 15:38:32, 5478 s, peak 5.89 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