carbazole+CHO C13H9NO
A2_21a2401f6c · SMILES O=Cc1cccc2[nH]c3ccccc3c12 · InChIKey KYTUVEFFAHDGPZ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1783 cm⁻¹ (5.6 µm), 268 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)
66 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 | 67.3 | 0.00 | 87.6 | +20.3 |
| 2 | 88.2 | 1.40 | 123.4 | +35.2 |
| 3 | 121.9 | 10.59 | 157.8 | +35.9 |
| 4 | 168.4 | 0.96 | 175.8 | +7.4 |
| 5 | 204.8 | 2.56 | 217.6 | +12.7 |
| 6 | 274.6 | 5.52 | 281.7 | +7.2 |
| 7 | 288.2 | 20.51 | 304.8 | +16.6 |
| 8 | 310.9 | 0.60 | 320.4 | +9.6 |
| 9 | 355.8 | 77.41 | 380.4 | +24.6 |
| 10 | 377.2 | 2.72 | 387.5 | +10.3 |
| 11 | 433.2 | 1.62 | 437.9 | +4.8 |
| 12 | 438.9 | 5.19 | 449.9 | +11.0 |
| 13 | 506.8 | 0.71 | 519.3 | +12.5 |
| 14 | 551.0 | 4.32 | 556.4 | +5.4 |
| 15 | 563.4 | 0.34 | 568.4 | +5.0 |
| 16 | 579.7 | 5.10 | 594.7 | +15.0 |
| 17 | 592.3 | 0.83 | 605.8 | +13.5 |
| 18 | 652.6 | 13.66 | 657.1 | +4.5 |
| 19 | 666.7 | 1.56 | 671.9 | +5.2 |
| 20 | 739.6 | 35.35 | 754.3 | +14.6 |
| 21 | 755.9 | 30.51 | 771.5 | +15.7 |
| 22 | 770.6 | 15.03 | 777.1 | +6.5 |
| 23 | 784.1 | 7.64 | 801.2 | +17.1 |
| 24 | 809.0 | 25.53 | 826.4 | +17.3 |
| 25 | 818.0 | 16.32 | 829.0 | +11.0 |
| 26 | 856.5 | 0.41 | 880.9 | +24.4 |
| 27 | 879.6 | 2.31 | 887.9 | +8.3 |
| 28 | 909.7 | 0.13 | 932.4 | +22.8 |
| 29 | 921.9 | 0.22 | 956.1 | +34.2 |
| 30 | 968.4 | 0.02 | 999.9 | +31.5 |
| 31 | 972.1 | 0.87 | 1005.5 | +33.4 |
| 32 | 1014.1 | 1.06 | 1023.9 | +9.8 |
| 33 | 1014.7 | 3.67 | 1036.3 | +21.6 |
| 34 | 1023.4 | 15.05 | 1036.5 | +13.1 |
| 35 | 1058.9 | 6.55 | 1069.5 | +10.7 |
| 36 | 1104.5 | 1.00 | 1111.8 | +7.3 |
| 37 | 1149.2 | 9.69 | 1156.5 | +7.3 |
| 38 | 1187.1 | 12.56 | 1183.2 | -3.9 |
| 39 | 1199.5 | 5.24 | 1196.2 | -3.3 |
| 40 | 1240.7 | 3.75 | 1246.0 | +5.3 |
| 41 | 1246.2 | 12.58 | 1253.7 | +7.5 |
| 42 | 1275.2 | 80.26 | 1292.3 | +17.1 |
| 43 | 1315.2 | 36.87 | 1320.4 | +5.2 |
| 44 | 1332.5 | 37.37 | 1341.7 | +9.2 |
| 45 | 1366.1 | 114.73 | 1353.4 | -12.7 |
| 46 | 1387.4 | 13.44 | 1356.5 | -30.9 |
| 47 | 1420.5 | 19.59 | 1427.2 | +6.7 |
| 48 | 1457.1 | 0.36 | 1464.3 | +7.2 |
| 49 | 1482.1 | 2.11 | 1495.9 | +13.8 |
| 50 | 1505.6 | 33.83 | 1518.0 | +12.4 |
| 51 | 1525.8 | 3.24 | 1546.7 | +20.9 |
| 52 | 1548.6 | 27.91 | 1569.7 | +21.1 |
| 53 | 1620.4 | 6.29 | 1656.2 | +35.8 |
| 54 | 1629.0 | 0.35 | 1661.2 | +32.3 |
| 55 | 1662.6 | 63.13 | 1699.2 | +36.6 |
| 56 | 1676.0 | 19.43 | 1718.6 | +42.6 |
| 57 | 1783.1 | 267.77 | 1817.7 | +34.5 |
| 58 | 2980.9 | 84.73 | 3033.6 | +52.7 |
| 59 | 3186.3 | 1.18 | 3229.3 | +43.1 |
| 60 | 3188.6 | 5.95 | 3231.4 | +42.9 |
| 61 | 3196.3 | 12.06 | 3239.4 | +43.1 |
| 62 | 3205.7 | 19.47 | 3248.3 | +42.7 |
| 63 | 3208.7 | 27.84 | 3251.7 | +43.0 |
| 64 | 3223.2 | 17.02 | 3268.5 | +45.3 |
| 65 | 3226.4 | 5.24 | 3269.4 | +43.0 |
| 66 | 3664.1 | 54.76 | 3710.8 | +46.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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 13:24:47 → 2026-09-21 14:47:12, 4944 s, peak 5.61 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