acridine+CN C14H8N2
A2_0ae8c5746d · SMILES N#Cc1ccc2nc3ccccc3cc2c1 · InChIKey TXNCCVLUSULXHW-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 2345 cm⁻¹ (4.3 µm), 51 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 | 59.4 | 1.15 | 71.2 | +11.9 |
| 2 | 110.1 | 1.75 | 123.2 | +13.0 |
| 3 | 119.4 | 3.61 | 137.6 | +18.2 |
| 4 | 150.4 | 5.00 | 164.8 | +14.4 |
| 5 | 246.5 | 5.19 | 257.0 | +10.5 |
| 6 | 253.3 | 0.94 | 271.1 | +17.8 |
| 7 | 286.1 | 0.18 | 296.8 | +10.8 |
| 8 | 344.6 | 0.10 | 347.2 | +2.7 |
| 9 | 393.0 | 0.76 | 405.1 | +12.1 |
| 10 | 417.6 | 0.02 | 426.1 | +8.4 |
| 11 | 470.8 | 3.38 | 487.0 | +16.2 |
| 12 | 484.4 | 2.28 | 491.7 | +7.3 |
| 13 | 495.0 | 0.20 | 500.3 | +5.3 |
| 14 | 495.5 | 0.36 | 503.5 | +8.0 |
| 15 | 558.7 | 1.90 | 572.0 | +13.3 |
| 16 | 562.1 | 1.99 | 576.9 | +14.8 |
| 17 | 575.0 | 8.39 | 579.0 | +4.1 |
| 18 | 630.4 | 5.29 | 634.6 | +4.1 |
| 19 | 639.9 | 7.67 | 653.4 | +13.5 |
| 20 | 662.2 | 1.15 | 666.4 | +4.2 |
| 21 | 753.9 | 1.26 | 759.7 | +5.8 |
| 22 | 761.6 | 1.74 | 770.8 | +9.2 |
| 23 | 762.3 | 5.46 | 774.4 | +12.1 |
| 24 | 770.0 | 37.63 | 781.0 | +11.0 |
| 25 | 800.6 | 2.80 | 816.1 | +15.5 |
| 26 | 850.0 | 4.21 | 853.7 | +3.7 |
| 27 | 855.6 | 21.04 | 872.4 | +16.8 |
| 28 | 879.8 | 6.20 | 892.1 | +12.3 |
| 29 | 898.0 | 0.17 | 919.2 | +21.2 |
| 30 | 922.0 | 0.57 | 929.5 | +7.5 |
| 31 | 944.2 | 25.59 | 966.5 | +22.3 |
| 32 | 973.4 | 4.54 | 984.2 | +10.8 |
| 33 | 976.6 | 1.24 | 1004.1 | +27.5 |
| 34 | 993.3 | 0.11 | 1023.7 | +30.4 |
| 35 | 1004.6 | 0.11 | 1029.7 | +25.1 |
| 36 | 1034.0 | 1.52 | 1044.7 | +10.6 |
| 37 | 1151.4 | 0.76 | 1126.5 | -25.0 |
| 38 | 1175.5 | 6.07 | 1165.5 | -10.0 |
| 39 | 1180.3 | 6.76 | 1180.6 | +0.3 |
| 40 | 1186.3 | 3.35 | 1198.4 | +12.1 |
| 41 | 1212.0 | 3.16 | 1211.8 | -0.2 |
| 42 | 1241.4 | 1.87 | 1242.5 | +1.1 |
| 43 | 1297.4 | 1.52 | 1303.6 | +6.2 |
| 44 | 1316.1 | 0.94 | 1317.1 | +0.9 |
| 45 | 1331.5 | 0.16 | 1329.6 | -1.9 |
| 46 | 1354.4 | 8.49 | 1354.9 | +0.5 |
| 47 | 1395.5 | 2.02 | 1409.3 | +13.8 |
| 48 | 1420.4 | 0.49 | 1429.8 | +9.3 |
| 49 | 1441.3 | 15.94 | 1461.8 | +20.5 |
| 50 | 1480.8 | 3.03 | 1499.2 | +18.4 |
| 51 | 1504.3 | 0.15 | 1522.4 | +18.1 |
| 52 | 1528.1 | 4.29 | 1551.5 | +23.5 |
| 53 | 1566.4 | 36.56 | 1599.1 | +32.7 |
| 54 | 1600.9 | 9.71 | 1631.9 | +31.0 |
| 55 | 1632.0 | 14.84 | 1661.2 | +29.2 |
| 56 | 1669.9 | 43.61 | 1720.9 | +51.1 |
| 57 | 1688.3 | 4.83 | 1725.0 | +36.7 |
| 58 | 2345.2 | 51.31 | 2385.1 | +39.9 |
| 59 | 3179.8 | 4.54 | 3224.1 | +44.3 |
| 60 | 3184.2 | 4.44 | 3227.2 | +43.0 |
| 61 | 3195.5 | 11.27 | 3238.2 | +42.6 |
| 62 | 3204.9 | 4.80 | 3248.1 | +43.2 |
| 63 | 3210.5 | 25.62 | 3252.9 | +42.4 |
| 64 | 3213.4 | 0.20 | 3255.6 | +42.2 |
| 65 | 3223.4 | 15.39 | 3265.9 | +42.4 |
| 66 | 3229.5 | 6.04 | 3271.6 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-20 11:10:33 → 2026-09-20 12:29:30, 4737 s, peak 5.44 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