acridine+OCH3 C14H11NO
A2_13a226a056 · SMILES COc1cccc2cc3ccccc3nc12 · InChIKey BPVTYXRNFNUPSR-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
55 infrared-active bands (500–3500 cm⁻¹); the strongest at 1318 cm⁻¹ (7.6 µm), 95 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)
75 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 | 70.4 | 3.17 | 83.8 | +13.5 |
| 2 | 90.0 | 2.20 | 103.3 | +13.3 |
| 3 | 121.8 | 1.54 | 133.9 | +12.1 |
| 4 | 154.9 | 2.54 | 162.8 | +7.9 |
| 5 | 191.2 | 0.02 | 207.6 | +16.4 |
| 6 | 261.5 | 0.01 | 269.4 | +8.0 |
| 7 | 270.0 | 0.33 | 282.9 | +13.0 |
| 8 | 294.9 | 0.30 | 301.4 | +6.5 |
| 9 | 313.2 | 0.12 | 320.0 | +6.8 |
| 10 | 338.2 | 3.51 | 342.6 | +4.4 |
| 11 | 402.5 | 1.07 | 405.4 | +2.9 |
| 12 | 422.1 | 0.56 | 434.0 | +11.9 |
| 13 | 486.0 | 1.87 | 496.3 | +10.2 |
| 14 | 500.9 | 2.00 | 506.1 | +5.2 |
| 15 | 512.3 | 0.89 | 525.1 | +12.8 |
| 16 | 536.0 | 0.25 | 542.3 | +6.3 |
| 17 | 582.9 | 7.59 | 588.0 | +5.1 |
| 18 | 586.3 | 0.31 | 599.9 | +13.6 |
| 19 | 619.5 | 0.11 | 630.2 | +10.8 |
| 20 | 626.8 | 4.02 | 634.9 | +8.1 |
| 21 | 667.8 | 2.08 | 673.3 | +5.5 |
| 22 | 732.5 | 14.78 | 740.4 | +7.8 |
| 23 | 752.5 | 49.32 | 764.7 | +12.1 |
| 24 | 774.7 | 10.70 | 785.2 | +10.6 |
| 25 | 784.3 | 22.46 | 800.5 | +16.2 |
| 26 | 800.2 | 2.83 | 807.6 | +7.4 |
| 27 | 816.8 | 0.29 | 836.2 | +19.4 |
| 28 | 865.3 | 13.19 | 875.3 | +10.0 |
| 29 | 870.7 | 4.66 | 890.5 | +19.7 |
| 30 | 877.9 | 2.12 | 895.7 | +17.9 |
| 31 | 927.3 | 0.98 | 932.6 | +5.3 |
| 32 | 931.4 | 17.79 | 957.2 | +25.8 |
| 33 | 964.2 | 0.31 | 994.1 | +29.9 |
| 34 | 968.6 | 4.48 | 1002.1 | +33.5 |
| 35 | 998.7 | 0.09 | 1024.9 | +26.2 |
| 36 | 1013.9 | 8.76 | 1028.8 | +14.9 |
| 37 | 1034.7 | 1.59 | 1044.8 | +10.2 |
| 38 | 1100.3 | 13.69 | 1108.2 | +7.9 |
| 39 | 1133.6 | 57.17 | 1133.5 | -0.1 |
| 40 | 1168.8 | 27.58 | 1149.3 | -19.5 |
| 41 | 1183.2 | 31.49 | 1183.2 | +0.0 |
| 42 | 1185.0 | 1.07 | 1185.8 | +0.7 |
| 43 | 1203.9 | 0.55 | 1199.8 | -4.1 |
| 44 | 1208.2 | 6.86 | 1213.2 | +5.0 |
| 45 | 1233.2 | 5.09 | 1236.4 | +3.3 |
| 46 | 1265.4 | 51.06 | 1262.9 | -2.5 |
| 47 | 1298.8 | 41.81 | 1307.1 | +8.4 |
| 48 | 1317.8 | 94.63 | 1326.8 | +9.0 |
| 49 | 1342.3 | 3.22 | 1336.2 | -6.1 |
| 50 | 1365.7 | 53.00 | 1374.9 | +9.2 |
| 51 | 1400.5 | 32.89 | 1414.0 | +13.6 |
| 52 | 1433.9 | 3.27 | 1449.5 | +15.7 |
| 53 | 1443.5 | 72.68 | 1462.7 | +19.2 |
| 54 | 1473.9 | 0.40 | 1487.0 | +13.2 |
| 55 | 1497.0 | 24.09 | 1502.3 | +5.3 |
| 56 | 1519.2 | 37.13 | 1526.8 | +7.6 |
| 57 | 1520.7 | 5.86 | 1538.0 | +17.2 |
| 58 | 1526.7 | 23.48 | 1541.5 | +14.7 |
| 59 | 1534.4 | 11.99 | 1550.1 | +15.7 |
| 60 | 1579.0 | 56.40 | 1613.8 | +34.8 |
| 61 | 1609.2 | 39.35 | 1641.7 | +32.5 |
| 62 | 1637.3 | 6.14 | 1664.5 | +27.2 |
| 63 | 1670.3 | 22.39 | 1716.6 | +46.3 |
| 64 | 1686.4 | 18.98 | 1723.8 | +37.4 |
| 65 | 3024.1 | 68.83 | 3060.4 | +36.3 |
| 66 | 3082.6 | 43.15 | 3130.9 | +48.3 |
| 67 | 3160.8 | 21.03 | 3203.7 | +42.9 |
| 68 | 3173.3 | 6.49 | 3218.3 | +45.0 |
| 69 | 3178.4 | 6.13 | 3222.0 | +43.6 |
| 70 | 3183.8 | 1.38 | 3227.4 | +43.6 |
| 71 | 3190.4 | 15.18 | 3233.7 | +43.2 |
| 72 | 3201.5 | 37.53 | 3244.7 | +43.2 |
| 73 | 3205.3 | 32.50 | 3248.1 | +42.8 |
| 74 | 3220.1 | 16.09 | 3262.9 | +42.8 |
| 75 | 3228.7 | 15.89 | 3273.8 | +45.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-20 10:12:18 → 2026-09-20 11:51:33, 5954 s, peak 6.07 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