carbazole+CONH2 C13H10N2O
A2_0ed4bfb28a · SMILES NC(=O)c1ccc2[nH]c3ccccc3c2c1 · InChIKey DAQVEWBELJFYBE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1375 cm⁻¹ (7.3 µm), 357 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 | 58.5 | 8.22 | 83.4 | +24.9 |
| 2 | 79.7 | 0.75 | 104.2 | +24.6 |
| 3 | 120.5 | 2.59 | 130.3 | +9.9 |
| 4 | 132.5 | 1.93 | 140.8 | +8.3 |
| 5 | 191.8 | 2.15 | 203.8 | +12.0 |
| 6 | 249.6 | 3.03 | 257.9 | +8.3 |
| 7 | 297.2 | 7.14 | 308.6 | +11.4 |
| 8 | 313.4 | 5.68 | 318.7 | +5.2 |
| 9 | 322.6 | 11.67 | 337.7 | +15.1 |
| 10 | 368.5 | 74.11 | 397.7 | +29.2 |
| 11 | 434.9 | 5.39 | 447.1 | +12.2 |
| 12 | 438.7 | 143.68 | 461.2 | +22.5 |
| 13 | 454.7 | 4.55 | 464.9 | +10.2 |
| 14 | 467.8 | 0.16 | 472.8 | +5.1 |
| 15 | 483.0 | 37.43 | 492.9 | +9.9 |
| 16 | 531.0 | 48.21 | 541.4 | +10.5 |
| 17 | 555.8 | 41.38 | 564.5 | +8.7 |
| 18 | 577.8 | 2.45 | 590.1 | +12.3 |
| 19 | 585.1 | 16.58 | 595.0 | +9.9 |
| 20 | 617.6 | 26.60 | 629.2 | +11.6 |
| 21 | 639.0 | 0.66 | 644.1 | +5.1 |
| 22 | 650.3 | 27.42 | 658.0 | +7.8 |
| 23 | 727.9 | 3.50 | 736.0 | +8.1 |
| 24 | 739.0 | 48.56 | 755.7 | +16.7 |
| 25 | 759.5 | 15.06 | 774.9 | +15.3 |
| 26 | 772.9 | 41.32 | 792.2 | +19.3 |
| 27 | 790.1 | 8.01 | 807.5 | +17.4 |
| 28 | 814.6 | 6.31 | 823.3 | +8.6 |
| 29 | 827.9 | 6.35 | 848.0 | +20.1 |
| 30 | 861.8 | 0.01 | 877.1 | +15.3 |
| 31 | 868.1 | 2.69 | 888.6 | +20.5 |
| 32 | 907.9 | 1.03 | 916.7 | +8.8 |
| 33 | 929.5 | 1.24 | 963.5 | +34.0 |
| 34 | 937.2 | 1.17 | 967.6 | +30.4 |
| 35 | 945.7 | 4.89 | 969.0 | +23.2 |
| 36 | 970.4 | 0.00 | 1002.6 | +32.2 |
| 37 | 1033.3 | 0.66 | 1041.8 | +8.4 |
| 38 | 1049.7 | 5.94 | 1060.4 | +10.7 |
| 39 | 1103.6 | 6.52 | 1117.5 | +13.9 |
| 40 | 1123.4 | 7.12 | 1136.8 | +13.4 |
| 41 | 1147.4 | 5.02 | 1155.4 | +8.0 |
| 42 | 1171.4 | 23.56 | 1172.5 | +1.1 |
| 43 | 1188.6 | 3.43 | 1184.0 | -4.6 |
| 44 | 1239.3 | 12.67 | 1246.1 | +6.8 |
| 45 | 1248.0 | 5.62 | 1259.2 | +11.2 |
| 46 | 1268.6 | 47.53 | 1275.7 | +7.1 |
| 47 | 1318.0 | 96.30 | 1318.4 | +0.4 |
| 48 | 1326.3 | 11.97 | 1330.3 | +4.0 |
| 49 | 1360.0 | 55.35 | 1352.5 | -7.5 |
| 50 | 1375.2 | 356.82 | 1362.2 | -13.0 |
| 51 | 1386.3 | 35.59 | 1396.2 | +9.9 |
| 52 | 1446.7 | 26.19 | 1449.1 | +2.4 |
| 53 | 1490.2 | 20.60 | 1508.2 | +18.0 |
| 54 | 1503.8 | 15.19 | 1520.8 | +16.9 |
| 55 | 1526.3 | 6.57 | 1548.1 | +21.8 |
| 56 | 1540.9 | 30.40 | 1562.3 | +21.4 |
| 57 | 1628.0 | 3.29 | 1657.5 | +29.5 |
| 58 | 1637.7 | 1.78 | 1664.6 | +26.8 |
| 59 | 1646.1 | 223.40 | 1670.4 | +24.3 |
| 60 | 1662.2 | 59.48 | 1697.6 | +35.4 |
| 61 | 1680.2 | 16.56 | 1726.3 | +46.1 |
| 62 | 1781.0 | 235.01 | 1812.0 | +31.0 |
| 63 | 3184.2 | 1.06 | 3227.2 | +43.0 |
| 64 | 3189.0 | 7.18 | 3233.0 | +44.0 |
| 65 | 3191.9 | 3.36 | 3234.6 | +42.7 |
| 66 | 3200.8 | 28.49 | 3243.7 | +42.9 |
| 67 | 3206.9 | 26.93 | 3251.3 | +44.3 |
| 68 | 3212.2 | 21.03 | 3254.9 | +42.7 |
| 69 | 3223.8 | 0.97 | 3267.1 | +43.3 |
| 70 | 3571.9 | 36.13 | 3620.9 | +49.0 |
| 71 | 3661.7 | 56.87 | 3708.4 | +46.7 |
| 72 | 3688.9 | 21.54 | 3738.4 | +49.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 10 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-hel1-12, 2026-09-20 13:42:26 → 2026-09-20 15:08:58, 5191 s, peak 5.79 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