phenanthridine+CN C14H8N2
A2_1b0ef60572 · SMILES N#Cc1cccc2c1cnc1ccccc12 · InChIKey ACEAYDJGKWCPOK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 777 cm⁻¹ (12.9 µm), 73 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)
66 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 | 60.1 | 0.32 | 71.6 | +11.5 |
| 2 | 98.2 | 0.39 | 117.7 | +19.6 |
| 3 | 124.3 | 4.37 | 140.8 | +16.5 |
| 4 | 153.0 | 3.21 | 170.4 | +17.4 |
| 5 | 234.3 | 0.22 | 239.4 | +5.0 |
| 6 | 248.9 | 1.03 | 259.9 | +11.0 |
| 7 | 250.9 | 1.12 | 263.9 | +13.0 |
| 8 | 376.9 | 0.52 | 387.3 | +10.4 |
| 9 | 399.9 | 0.29 | 418.1 | +18.2 |
| 10 | 430.9 | 0.74 | 434.4 | +3.5 |
| 11 | 431.7 | 5.70 | 443.7 | +12.0 |
| 12 | 481.6 | 2.56 | 488.6 | +7.1 |
| 13 | 508.0 | 0.87 | 518.7 | +10.8 |
| 14 | 520.2 | 0.45 | 524.0 | +3.8 |
| 15 | 524.0 | 1.22 | 536.3 | +12.3 |
| 16 | 571.9 | 4.69 | 578.1 | +6.3 |
| 17 | 607.1 | 0.27 | 618.6 | +11.5 |
| 18 | 607.9 | 0.16 | 619.3 | +11.4 |
| 19 | 636.6 | 4.54 | 649.1 | +12.5 |
| 20 | 669.7 | 2.76 | 675.3 | +5.5 |
| 21 | 739.1 | 7.87 | 744.5 | +5.3 |
| 22 | 740.7 | 2.51 | 754.3 | +13.6 |
| 23 | 777.3 | 73.42 | 787.3 | +10.0 |
| 24 | 785.8 | 0.34 | 799.6 | +13.9 |
| 25 | 832.6 | 1.02 | 839.8 | +7.1 |
| 26 | 838.0 | 9.35 | 855.4 | +17.4 |
| 27 | 881.1 | 2.64 | 890.7 | +9.6 |
| 28 | 887.9 | 1.25 | 908.9 | +21.0 |
| 29 | 909.3 | 10.56 | 919.4 | +10.2 |
| 30 | 925.3 | 0.77 | 952.1 | +26.8 |
| 31 | 954.2 | 0.49 | 972.9 | +18.7 |
| 32 | 967.9 | 6.27 | 988.9 | +21.1 |
| 33 | 986.7 | 1.30 | 1020.3 | +33.6 |
| 34 | 997.7 | 0.13 | 1027.3 | +29.6 |
| 35 | 1060.1 | 2.06 | 1068.5 | +8.4 |
| 36 | 1084.7 | 1.60 | 1094.0 | +9.3 |
| 37 | 1103.5 | 0.40 | 1103.8 | +0.3 |
| 38 | 1154.4 | 3.38 | 1152.7 | -1.7 |
| 39 | 1194.0 | 0.88 | 1188.9 | -5.1 |
| 40 | 1213.5 | 1.25 | 1208.8 | -4.7 |
| 41 | 1226.2 | 7.10 | 1227.9 | +1.7 |
| 42 | 1262.3 | 0.02 | 1277.3 | +15.0 |
| 43 | 1278.5 | 18.51 | 1285.8 | +7.3 |
| 44 | 1291.5 | 1.44 | 1295.6 | +4.1 |
| 45 | 1330.6 | 1.77 | 1325.7 | -4.9 |
| 46 | 1380.1 | 5.01 | 1361.5 | -18.5 |
| 47 | 1387.0 | 3.61 | 1392.5 | +5.5 |
| 48 | 1424.7 | 1.10 | 1439.3 | +14.6 |
| 49 | 1450.0 | 0.03 | 1455.1 | +5.1 |
| 50 | 1497.2 | 4.36 | 1511.8 | +14.6 |
| 51 | 1501.6 | 10.69 | 1517.4 | +15.8 |
| 52 | 1526.0 | 10.22 | 1554.4 | +28.4 |
| 53 | 1577.5 | 3.26 | 1605.2 | +27.8 |
| 54 | 1625.4 | 5.11 | 1658.0 | +32.6 |
| 55 | 1640.8 | 4.02 | 1674.9 | +34.0 |
| 56 | 1653.3 | 24.29 | 1698.5 | +45.1 |
| 57 | 1670.0 | 0.44 | 1708.4 | +38.4 |
| 58 | 2344.5 | 25.80 | 2384.0 | +39.5 |
| 59 | 3169.1 | 7.15 | 3212.9 | +43.8 |
| 60 | 3190.0 | 0.92 | 3232.8 | +42.8 |
| 61 | 3200.2 | 13.05 | 3243.4 | +43.2 |
| 62 | 3203.8 | 5.59 | 3246.3 | +42.5 |
| 63 | 3212.0 | 10.37 | 3255.5 | +43.4 |
| 64 | 3222.2 | 5.00 | 3264.1 | +42.0 |
| 65 | 3223.6 | 15.89 | 3265.9 | +42.3 |
| 66 | 3228.0 | 16.16 | 3271.7 | +43.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-11, 2026-09-21 08:33:14 → 2026-09-21 10:01:35, 5300 s, peak 5.82 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