acridine+CN C14H8N2
A2_02f13355a2 · SMILES N#Cc1c2ccccc2nc2ccccc12 · InChIKey ZBCDNEFWYPYAGB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
28 infrared-active bands (500–3500 cm⁻¹); the strongest at 785 cm⁻¹ (12.7 µm), 107 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 | 82.5 | 4.41 | 92.1 | +9.5 |
| 2 | 114.6 | 0.61 | 118.9 | +4.3 |
| 3 | 115.5 | 0.00 | 132.0 | +16.5 |
| 4 | 129.8 | 4.71 | 149.7 | +19.9 |
| 5 | 234.3 | 4.56 | 238.9 | +4.6 |
| 6 | 241.4 | 0.00 | 257.2 | +15.8 |
| 7 | 283.9 | 4.29 | 295.7 | +11.8 |
| 8 | 382.2 | 0.07 | 397.5 | +15.3 |
| 9 | 400.5 | 0.41 | 403.4 | +3.0 |
| 10 | 419.1 | 1.55 | 432.3 | +13.2 |
| 11 | 457.0 | 5.29 | 468.0 | +10.9 |
| 12 | 463.6 | 0.62 | 469.3 | +5.7 |
| 13 | 479.4 | 0.90 | 491.9 | +12.5 |
| 14 | 492.1 | 0.00 | 497.5 | +5.5 |
| 15 | 508.4 | 0.00 | 521.2 | +12.8 |
| 16 | 588.3 | 0.01 | 603.1 | +14.8 |
| 17 | 606.2 | 4.37 | 608.6 | +2.4 |
| 18 | 634.8 | 9.44 | 642.5 | +7.7 |
| 19 | 653.0 | 4.16 | 662.4 | +9.4 |
| 20 | 657.4 | 10.48 | 663.8 | +6.4 |
| 21 | 691.7 | 0.05 | 698.5 | +6.8 |
| 22 | 763.1 | 0.00 | 775.2 | +12.1 |
| 23 | 784.6 | 106.96 | 792.4 | +7.8 |
| 24 | 787.8 | 0.00 | 795.1 | +7.4 |
| 25 | 808.8 | 0.02 | 823.9 | +15.2 |
| 26 | 860.6 | 0.48 | 870.2 | +9.6 |
| 27 | 881.4 | 6.53 | 876.0 | -5.4 |
| 28 | 885.1 | 0.01 | 897.2 | +12.1 |
| 29 | 890.5 | 0.12 | 905.3 | +14.8 |
| 30 | 947.5 | 0.15 | 952.0 | +4.5 |
| 31 | 976.8 | 1.39 | 1003.7 | +26.9 |
| 32 | 977.7 | 0.00 | 1004.4 | +26.7 |
| 33 | 1005.6 | 0.00 | 1032.8 | +27.2 |
| 34 | 1005.9 | 0.02 | 1033.0 | +27.2 |
| 35 | 1038.8 | 0.17 | 1050.9 | +12.1 |
| 36 | 1041.8 | 4.73 | 1053.3 | +11.5 |
| 37 | 1048.2 | 0.86 | 1063.0 | +14.8 |
| 38 | 1146.7 | 0.04 | 1133.0 | -13.8 |
| 39 | 1174.8 | 7.01 | 1156.9 | -17.9 |
| 40 | 1179.2 | 8.23 | 1182.8 | +3.6 |
| 41 | 1205.5 | 0.67 | 1206.3 | +0.9 |
| 42 | 1247.8 | 0.76 | 1244.8 | -3.1 |
| 43 | 1297.5 | 0.38 | 1261.5 | -36.0 |
| 44 | 1306.4 | 2.24 | 1318.2 | +11.8 |
| 45 | 1320.4 | 0.00 | 1329.9 | +9.5 |
| 46 | 1373.4 | 0.18 | 1395.8 | +22.4 |
| 47 | 1391.4 | 14.41 | 1403.8 | +12.4 |
| 48 | 1432.1 | 0.84 | 1440.1 | +8.0 |
| 49 | 1445.9 | 11.22 | 1472.4 | +26.5 |
| 50 | 1485.8 | 14.25 | 1494.9 | +9.2 |
| 51 | 1510.3 | 6.86 | 1529.5 | +19.2 |
| 52 | 1533.6 | 0.34 | 1556.6 | +23.1 |
| 53 | 1575.2 | 24.71 | 1608.8 | +33.6 |
| 54 | 1590.5 | 5.43 | 1629.4 | +38.9 |
| 55 | 1602.5 | 3.41 | 1638.2 | +35.7 |
| 56 | 1666.8 | 0.26 | 1706.7 | +39.9 |
| 57 | 1689.1 | 2.31 | 1723.8 | +34.7 |
| 58 | 2335.4 | 20.05 | 2378.4 | +43.0 |
| 59 | 3193.0 | 5.16 | 3235.4 | +42.4 |
| 60 | 3193.0 | 1.37 | 3235.5 | +42.5 |
| 61 | 3202.8 | 7.78 | 3245.6 | +42.8 |
| 62 | 3203.0 | 4.28 | 3245.7 | +42.8 |
| 63 | 3214.0 | 20.99 | 3256.8 | +42.7 |
| 64 | 3214.5 | 11.34 | 3257.0 | +42.5 |
| 65 | 3224.7 | 19.54 | 3267.3 | +42.6 |
| 66 | 3225.3 | 8.37 | 3267.7 | +42.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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-hel1-10, 2026-09-19 21:30:34 → 2026-09-19 22:51:40, 4865 s, peak 5.64 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