acridine+COOH C14H9NO2
A2_204c06557b · SMILES O=C(O)c1ccc2cc3ccccc3nc2c1 · InChIKey HEABMVBRFLKRDB-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 1195 cm⁻¹ (8.4 µm), 303 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 | 49.8 | 1.52 | 72.2 | +22.4 |
| 2 | 63.1 | 0.01 | 93.8 | +30.6 |
| 3 | 112.2 | 0.40 | 123.9 | +11.8 |
| 4 | 134.9 | 0.70 | 144.0 | +9.1 |
| 5 | 164.2 | 0.01 | 177.4 | +13.3 |
| 6 | 255.0 | 0.50 | 262.5 | +7.5 |
| 7 | 256.6 | 0.78 | 270.4 | +13.8 |
| 8 | 297.1 | 1.89 | 301.3 | +4.2 |
| 9 | 304.0 | 0.04 | 314.8 | +10.8 |
| 10 | 399.7 | 2.46 | 412.0 | +12.2 |
| 11 | 420.5 | 1.44 | 427.3 | +6.8 |
| 12 | 459.8 | 7.89 | 464.1 | +4.2 |
| 13 | 484.5 | 5.02 | 492.1 | +7.6 |
| 14 | 491.4 | 0.52 | 501.0 | +9.6 |
| 15 | 514.8 | 11.66 | 521.8 | +7.1 |
| 16 | 520.0 | 8.14 | 537.3 | +17.3 |
| 17 | 564.5 | 7.88 | 570.4 | +5.9 |
| 18 | 581.1 | 25.59 | 604.1 | +22.9 |
| 19 | 622.5 | 0.60 | 624.5 | +2.0 |
| 20 | 635.3 | 14.56 | 641.5 | +6.2 |
| 21 | 651.5 | 50.56 | 674.8 | +23.3 |
| 22 | 666.6 | 60.05 | 686.4 | +19.8 |
| 23 | 754.9 | 18.37 | 764.1 | +9.2 |
| 24 | 756.6 | 68.09 | 772.1 | +15.5 |
| 25 | 768.4 | 17.67 | 775.8 | +7.4 |
| 26 | 769.0 | 37.07 | 781.7 | +12.7 |
| 27 | 775.9 | 5.18 | 792.1 | +16.2 |
| 28 | 804.7 | 4.89 | 821.2 | +16.5 |
| 29 | 840.3 | 0.01 | 848.6 | +8.2 |
| 30 | 845.1 | 2.43 | 855.4 | +10.3 |
| 31 | 879.5 | 5.40 | 896.4 | +16.9 |
| 32 | 922.0 | 0.28 | 929.2 | +7.2 |
| 33 | 932.3 | 17.25 | 954.1 | +21.9 |
| 34 | 962.7 | 12.04 | 977.6 | +14.8 |
| 35 | 971.7 | 4.78 | 981.8 | +10.1 |
| 36 | 974.0 | 24.03 | 1005.8 | +31.8 |
| 37 | 981.5 | 0.39 | 1014.1 | +32.5 |
| 38 | 1002.6 | 0.09 | 1031.4 | +28.8 |
| 39 | 1033.7 | 2.41 | 1043.2 | +9.6 |
| 40 | 1107.1 | 28.93 | 1117.2 | +10.0 |
| 41 | 1150.7 | 1.30 | 1125.6 | -25.1 |
| 42 | 1173.0 | 25.66 | 1160.2 | -12.9 |
| 43 | 1191.6 | 95.32 | 1194.5 | +2.9 |
| 44 | 1195.3 | 302.89 | 1200.3 | +5.0 |
| 45 | 1207.2 | 108.48 | 1231.2 | +24.0 |
| 46 | 1244.4 | 2.21 | 1245.0 | +0.5 |
| 47 | 1291.5 | 5.00 | 1297.0 | +5.4 |
| 48 | 1301.6 | 1.06 | 1314.2 | +12.6 |
| 49 | 1339.0 | 2.42 | 1320.1 | -18.9 |
| 50 | 1349.0 | 6.42 | 1354.0 | +5.0 |
| 51 | 1388.0 | 89.99 | 1400.8 | +12.8 |
| 52 | 1393.2 | 43.85 | 1412.3 | +19.0 |
| 53 | 1424.3 | 14.42 | 1439.0 | +14.7 |
| 54 | 1445.1 | 18.89 | 1467.7 | +22.6 |
| 55 | 1484.3 | 2.67 | 1499.6 | +15.3 |
| 56 | 1506.1 | 12.71 | 1525.3 | +19.3 |
| 57 | 1531.9 | 2.09 | 1555.9 | +24.0 |
| 58 | 1568.8 | 57.25 | 1601.2 | +32.4 |
| 59 | 1601.9 | 17.86 | 1633.4 | +31.5 |
| 60 | 1635.0 | 16.20 | 1664.9 | +30.0 |
| 61 | 1669.7 | 9.58 | 1720.6 | +51.0 |
| 62 | 1690.2 | 20.68 | 1726.8 | +36.6 |
| 63 | 1823.4 | 289.84 | 1857.7 | +34.3 |
| 64 | 3175.9 | 5.43 | 3220.9 | +45.0 |
| 65 | 3181.6 | 3.88 | 3224.9 | +43.3 |
| 66 | 3187.0 | 15.64 | 3230.5 | +43.5 |
| 67 | 3193.8 | 13.86 | 3236.5 | +42.7 |
| 68 | 3208.2 | 29.02 | 3250.7 | +42.5 |
| 69 | 3222.2 | 15.04 | 3264.8 | +42.6 |
| 70 | 3238.3 | 2.34 | 3281.4 | +43.2 |
| 71 | 3239.9 | 2.16 | 3282.8 | +42.9 |
| 72 | 3697.4 | 93.19 | 3737.2 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-21 11:30:08 → 2026-09-21 13:24:47, 6879 s, peak 6.43 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