anthracene+CONH2 C15H11NO
A2_32ab8c6937 · SMILES NC(=O)c1ccc2cc3ccccc3cc2c1 · InChIKey FQNQCEBBHJUSJS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1783 cm⁻¹ (5.6 µm), 315 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)
78 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 | 54.4 | 2.81 | 69.7 | +15.3 |
| 2 | 62.0 | 5.12 | 89.8 | +27.8 |
| 3 | 116.5 | 1.45 | 127.8 | +11.2 |
| 4 | 132.2 | 3.76 | 139.8 | +7.6 |
| 5 | 159.1 | 0.82 | 169.3 | +10.2 |
| 6 | 251.8 | 5.93 | 256.4 | +4.5 |
| 7 | 254.5 | 1.95 | 268.9 | +14.3 |
| 8 | 288.4 | 3.64 | 295.2 | +6.8 |
| 9 | 300.7 | 0.75 | 307.4 | +6.7 |
| 10 | 390.4 | 1.80 | 400.4 | +10.1 |
| 11 | 395.6 | 0.60 | 402.4 | +6.8 |
| 12 | 424.1 | 140.07 | 444.1 | +20.1 |
| 13 | 446.2 | 17.36 | 453.7 | +7.5 |
| 14 | 482.9 | 20.49 | 489.4 | +6.4 |
| 15 | 486.3 | 5.28 | 493.4 | +7.1 |
| 16 | 492.4 | 10.73 | 500.9 | +8.5 |
| 17 | 530.9 | 4.48 | 540.3 | +9.4 |
| 18 | 549.8 | 6.66 | 555.9 | +6.1 |
| 19 | 557.9 | 37.71 | 569.5 | +11.6 |
| 20 | 608.1 | 8.06 | 619.7 | +11.7 |
| 21 | 627.5 | 5.66 | 632.8 | +5.3 |
| 22 | 641.9 | 13.85 | 647.7 | +5.8 |
| 23 | 666.4 | 15.58 | 672.2 | +5.8 |
| 24 | 747.6 | 33.77 | 757.0 | +9.4 |
| 25 | 751.1 | 21.54 | 761.7 | +10.6 |
| 26 | 757.8 | 20.64 | 768.9 | +11.0 |
| 27 | 770.4 | 0.69 | 778.8 | +8.4 |
| 28 | 774.9 | 3.96 | 787.9 | +13.0 |
| 29 | 784.9 | 2.09 | 798.0 | +13.1 |
| 30 | 840.5 | 0.10 | 846.6 | +6.0 |
| 31 | 842.6 | 1.01 | 856.0 | +13.4 |
| 32 | 861.1 | 0.99 | 875.8 | +14.7 |
| 33 | 885.0 | 25.03 | 905.1 | +20.1 |
| 34 | 914.0 | 23.47 | 928.9 | +15.0 |
| 35 | 922.0 | 2.24 | 934.5 | +12.5 |
| 36 | 929.7 | 10.48 | 951.8 | +22.1 |
| 37 | 961.6 | 4.20 | 978.3 | +16.7 |
| 38 | 970.4 | 1.29 | 994.7 | +24.3 |
| 39 | 991.0 | 0.38 | 1021.3 | +30.4 |
| 40 | 992.1 | 0.19 | 1022.4 | +30.2 |
| 41 | 1039.1 | 1.84 | 1046.5 | +7.4 |
| 42 | 1097.6 | 11.60 | 1107.9 | +10.3 |
| 43 | 1127.3 | 7.08 | 1128.9 | +1.5 |
| 44 | 1149.0 | 1.30 | 1144.1 | -4.8 |
| 45 | 1178.2 | 3.40 | 1159.3 | -18.9 |
| 46 | 1186.7 | 14.75 | 1187.4 | +0.7 |
| 47 | 1201.3 | 1.29 | 1201.2 | -0.1 |
| 48 | 1224.5 | 3.13 | 1226.6 | +2.1 |
| 49 | 1298.0 | 23.87 | 1302.1 | +4.0 |
| 50 | 1300.4 | 5.56 | 1308.4 | +7.9 |
| 51 | 1309.5 | 1.81 | 1312.8 | +3.3 |
| 52 | 1331.1 | 14.93 | 1343.1 | +12.0 |
| 53 | 1379.7 | 260.33 | 1352.3 | -27.4 |
| 54 | 1389.6 | 30.61 | 1404.9 | +15.3 |
| 55 | 1403.1 | 1.22 | 1408.8 | +5.7 |
| 56 | 1435.5 | 2.23 | 1450.0 | +14.5 |
| 57 | 1451.1 | 17.72 | 1470.2 | +19.1 |
| 58 | 1480.2 | 2.63 | 1497.8 | +17.6 |
| 59 | 1507.5 | 4.62 | 1523.3 | +15.7 |
| 60 | 1531.0 | 7.37 | 1554.6 | +23.5 |
| 61 | 1592.3 | 2.32 | 1621.0 | +28.7 |
| 62 | 1609.1 | 1.36 | 1639.0 | +29.9 |
| 63 | 1640.6 | 0.24 | 1660.4 | +19.8 |
| 64 | 1644.8 | 179.71 | 1666.9 | +22.1 |
| 65 | 1680.9 | 12.56 | 1722.0 | +41.1 |
| 66 | 1686.7 | 3.77 | 1735.5 | +48.8 |
| 67 | 1783.2 | 315.27 | 1816.2 | +33.0 |
| 68 | 3173.6 | 8.32 | 3218.4 | +44.9 |
| 69 | 3176.6 | 1.70 | 3221.4 | +44.8 |
| 70 | 3179.4 | 7.00 | 3222.5 | +43.1 |
| 71 | 3183.9 | 0.69 | 3227.4 | +43.5 |
| 72 | 3185.8 | 24.87 | 3229.8 | +44.0 |
| 73 | 3187.9 | 4.89 | 3232.3 | +44.4 |
| 74 | 3197.3 | 33.82 | 3240.3 | +43.0 |
| 75 | 3209.9 | 38.16 | 3252.6 | +42.7 |
| 76 | 3230.7 | 4.02 | 3274.1 | +43.3 |
| 77 | 3577.0 | 40.21 | 3625.4 | +48.3 |
| 78 | 3695.4 | 24.87 | 3744.4 | +49.1 |
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, 2026-09-22 02:10:02 → 2026-09-22 04:04:16, 6854 s, peak 6.49 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