acridine C13H9N
A_a6412e1ae4 · SMILES c1ccc2nc3ccccc3cc2c1 · InChIKey DZBUGLKDJFMEHC-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 757 cm⁻¹ (13.2 µm), 78 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)
63 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 | 94.3 | 1.56 | 107.5 | +13.2 |
| 2 | 118.5 | 0.00 | 122.1 | +3.6 |
| 3 | 240.8 | 2.51 | 245.1 | +4.3 |
| 4 | 241.4 | 0.00 | 256.2 | +14.9 |
| 5 | 278.6 | 1.52 | 284.3 | +5.7 |
| 6 | 396.1 | 1.70 | 406.5 | +10.4 |
| 7 | 409.4 | 0.00 | 411.3 | +1.8 |
| 8 | 421.8 | 0.26 | 428.4 | +6.6 |
| 9 | 485.1 | 3.04 | 490.5 | +5.4 |
| 10 | 491.5 | 0.00 | 497.1 | +5.6 |
| 11 | 513.3 | 0.00 | 526.1 | +12.8 |
| 12 | 533.3 | 2.00 | 538.5 | +5.2 |
| 13 | 596.8 | 0.00 | 611.3 | +14.4 |
| 14 | 615.7 | 9.57 | 616.4 | +0.7 |
| 15 | 632.8 | 3.00 | 637.0 | +4.3 |
| 16 | 664.6 | 3.61 | 669.3 | +4.6 |
| 17 | 755.8 | 0.47 | 761.7 | +5.9 |
| 18 | 756.8 | 77.68 | 764.0 | +7.1 |
| 19 | 765.0 | 0.00 | 777.9 | +12.9 |
| 20 | 783.3 | 0.00 | 791.6 | +8.3 |
| 21 | 804.5 | 8.04 | 819.2 | +14.8 |
| 22 | 831.8 | 2.90 | 834.4 | +2.7 |
| 23 | 877.2 | 10.92 | 893.4 | +16.2 |
| 24 | 879.4 | 0.00 | 893.6 | +14.3 |
| 25 | 916.1 | 0.10 | 924.2 | +8.1 |
| 26 | 931.2 | 17.58 | 937.5 | +6.3 |
| 27 | 932.7 | 1.09 | 950.8 | +18.2 |
| 28 | 966.7 | 0.00 | 994.9 | +28.1 |
| 29 | 971.0 | 6.76 | 999.4 | +28.4 |
| 30 | 999.6 | 0.00 | 1027.6 | +28.0 |
| 31 | 999.8 | 0.19 | 1027.8 | +28.0 |
| 32 | 1032.4 | 4.20 | 1040.4 | +8.0 |
| 33 | 1036.2 | 0.00 | 1047.2 | +11.0 |
| 34 | 1142.0 | 0.35 | 1120.4 | -21.6 |
| 35 | 1170.7 | 2.47 | 1151.3 | -19.3 |
| 36 | 1172.9 | 9.57 | 1176.2 | +3.3 |
| 37 | 1194.6 | 0.03 | 1193.8 | -0.8 |
| 38 | 1207.2 | 1.54 | 1203.7 | -3.5 |
| 39 | 1245.7 | 0.43 | 1245.8 | +0.0 |
| 40 | 1295.8 | 1.10 | 1305.5 | +9.7 |
| 41 | 1312.6 | 0.84 | 1320.1 | +7.5 |
| 42 | 1348.2 | 0.56 | 1322.6 | -25.7 |
| 43 | 1349.7 | 4.29 | 1362.7 | +13.0 |
| 44 | 1405.0 | 2.95 | 1416.3 | +11.3 |
| 45 | 1435.4 | 0.80 | 1444.7 | +9.3 |
| 46 | 1439.3 | 6.12 | 1460.3 | +20.9 |
| 47 | 1489.6 | 1.81 | 1499.5 | +9.9 |
| 48 | 1512.1 | 3.85 | 1530.7 | +18.6 |
| 49 | 1532.4 | 1.77 | 1553.7 | +21.3 |
| 50 | 1574.3 | 35.90 | 1608.8 | +34.5 |
| 51 | 1604.8 | 8.77 | 1637.0 | +32.2 |
| 52 | 1635.0 | 7.97 | 1662.1 | +27.1 |
| 53 | 1673.7 | 16.07 | 1723.1 | +49.4 |
| 54 | 1691.2 | 5.73 | 1725.9 | +34.7 |
| 55 | 3172.0 | 6.03 | 3217.1 | +45.2 |
| 56 | 3178.3 | 0.77 | 3222.2 | +43.9 |
| 57 | 3179.1 | 9.84 | 3222.3 | +43.3 |
| 58 | 3190.8 | 3.49 | 3233.9 | +43.1 |
| 59 | 3190.9 | 24.41 | 3234.0 | +43.1 |
| 60 | 3206.0 | 45.18 | 3248.8 | +42.8 |
| 61 | 3206.4 | 15.75 | 3249.0 | +42.6 |
| 62 | 3219.4 | 24.34 | 3262.3 | +42.9 |
| 63 | 3220.2 | 9.40 | 3263.1 | +42.9 |
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, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 23:52:59 → 2026-09-19 00:52:27, 3567 s, peak 4.67 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