phenanthridine+CH3 C14H11N
A2_3250fa71cc · SMILES Cc1cccc2c1cnc1ccccc12 · InChIKey JKXSMHTXKKMNJO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
51 infrared-active bands (500–3500 cm⁻¹); the strongest at 774 cm⁻¹ (12.9 µm), 71 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 | 73.4 | 1.15 | 84.5 | +11.2 |
| 2 | 98.3 | 0.11 | 116.9 | +18.6 |
| 3 | 173.1 | 0.59 | 177.6 | +4.5 |
| 4 | 192.3 | 0.00 | 204.8 | +12.5 |
| 5 | 222.6 | 0.64 | 227.7 | +5.1 |
| 6 | 251.0 | 0.59 | 262.4 | +11.4 |
| 7 | 258.2 | 0.20 | 265.5 | +7.3 |
| 8 | 316.5 | 0.27 | 318.7 | +2.2 |
| 9 | 427.2 | 4.96 | 441.8 | +14.6 |
| 10 | 442.6 | 0.92 | 447.3 | +4.7 |
| 11 | 463.6 | 0.47 | 467.6 | +4.1 |
| 12 | 482.1 | 0.51 | 493.6 | +11.4 |
| 13 | 511.4 | 0.04 | 519.9 | +8.6 |
| 14 | 515.0 | 4.37 | 522.5 | +7.5 |
| 15 | 538.1 | 0.33 | 543.0 | +4.9 |
| 16 | 588.1 | 0.25 | 597.8 | +9.7 |
| 17 | 594.5 | 4.71 | 599.1 | +4.5 |
| 18 | 616.7 | 0.98 | 631.9 | +15.2 |
| 19 | 669.9 | 0.49 | 674.8 | +4.9 |
| 20 | 738.6 | 7.72 | 743.6 | +5.0 |
| 21 | 739.4 | 0.01 | 755.4 | +16.0 |
| 22 | 773.9 | 71.17 | 784.8 | +10.9 |
| 23 | 782.7 | 5.18 | 797.0 | +14.3 |
| 24 | 827.4 | 5.25 | 841.1 | +13.7 |
| 25 | 834.3 | 0.47 | 842.6 | +8.3 |
| 26 | 882.3 | 3.26 | 892.1 | +9.8 |
| 27 | 885.0 | 0.72 | 908.6 | +23.6 |
| 28 | 902.5 | 0.04 | 922.8 | +20.3 |
| 29 | 911.2 | 8.89 | 926.7 | +15.5 |
| 30 | 947.9 | 1.50 | 976.9 | +29.0 |
| 31 | 959.2 | 5.24 | 988.2 | +28.9 |
| 32 | 977.4 | 1.58 | 1006.6 | +29.1 |
| 33 | 992.2 | 0.13 | 1023.7 | +31.4 |
| 34 | 1024.9 | 0.52 | 1028.4 | +3.4 |
| 35 | 1061.2 | 3.30 | 1071.3 | +10.1 |
| 36 | 1076.5 | 2.52 | 1080.6 | +4.1 |
| 37 | 1093.8 | 0.11 | 1103.1 | +9.4 |
| 38 | 1114.9 | 2.12 | 1112.4 | -2.5 |
| 39 | 1153.9 | 3.72 | 1155.7 | +1.8 |
| 40 | 1194.3 | 0.16 | 1191.9 | -2.4 |
| 41 | 1212.1 | 1.16 | 1211.0 | -1.1 |
| 42 | 1227.0 | 5.01 | 1225.2 | -1.8 |
| 43 | 1272.8 | 4.57 | 1285.2 | +12.4 |
| 44 | 1279.2 | 11.85 | 1291.4 | +12.2 |
| 45 | 1297.5 | 0.05 | 1302.4 | +4.9 |
| 46 | 1326.7 | 0.69 | 1324.2 | -2.6 |
| 47 | 1381.1 | 1.98 | 1366.4 | -14.7 |
| 48 | 1388.9 | 4.91 | 1395.0 | +6.1 |
| 49 | 1425.3 | 5.86 | 1441.1 | +15.8 |
| 50 | 1445.0 | 1.06 | 1453.7 | +8.7 |
| 51 | 1457.8 | 1.40 | 1462.8 | +5.0 |
| 52 | 1497.0 | 4.87 | 1511.7 | +14.7 |
| 53 | 1503.0 | 13.35 | 1519.4 | +16.4 |
| 54 | 1516.8 | 6.94 | 1521.4 | +4.6 |
| 55 | 1523.7 | 3.93 | 1534.1 | +10.4 |
| 56 | 1533.6 | 16.12 | 1556.6 | +23.0 |
| 57 | 1579.4 | 7.16 | 1607.2 | +27.8 |
| 58 | 1627.4 | 6.42 | 1660.6 | +33.2 |
| 59 | 1648.2 | 31.36 | 1684.3 | +36.0 |
| 60 | 1660.6 | 19.85 | 1704.5 | +43.9 |
| 61 | 1670.0 | 0.52 | 1708.9 | +38.8 |
| 62 | 3046.1 | 24.25 | 3081.4 | +35.3 |
| 63 | 3098.3 | 16.03 | 3149.0 | +50.7 |
| 64 | 3129.6 | 19.33 | 3177.4 | +47.8 |
| 65 | 3168.8 | 23.19 | 3214.9 | +46.1 |
| 66 | 3182.1 | 8.79 | 3225.7 | +43.6 |
| 67 | 3185.9 | 3.21 | 3229.0 | +43.1 |
| 68 | 3196.0 | 35.03 | 3240.1 | +44.1 |
| 69 | 3199.6 | 5.42 | 3242.9 | +43.3 |
| 70 | 3209.5 | 11.44 | 3253.8 | +44.3 |
| 71 | 3218.7 | 21.52 | 3261.7 | +43.0 |
| 72 | 3223.6 | 24.58 | 3268.9 | +45.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-9, 2026-09-23 01:27:58 → 2026-09-23 03:01:53, 5635 s, peak 5.9 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