carbazole+CF3 C13H8F3N
A2_2cf97d4a75 · SMILES FC(F)(F)c1ccc2[nH]c3ccccc3c2c1 · InChIKey JGFJDDMRCMCZMU-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1303 cm⁻¹ (7.7 µm), 318 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)
69 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 | 32.7 | 0.11 | 61.4 | +28.8 |
| 2 | 68.3 | 0.47 | 89.7 | +21.4 |
| 3 | 116.5 | 3.18 | 126.9 | +10.4 |
| 4 | 121.7 | 0.39 | 129.4 | +7.7 |
| 5 | 168.4 | 0.08 | 180.1 | +11.7 |
| 6 | 235.4 | 0.66 | 242.8 | +7.4 |
| 7 | 274.8 | 3.63 | 279.7 | +5.0 |
| 8 | 285.9 | 4.22 | 294.7 | +8.8 |
| 9 | 296.8 | 1.45 | 307.8 | +11.0 |
| 10 | 359.5 | 80.33 | 387.0 | +27.5 |
| 11 | 396.9 | 1.36 | 401.4 | +4.5 |
| 12 | 417.9 | 9.59 | 428.1 | +10.1 |
| 13 | 433.8 | 6.07 | 446.2 | +12.4 |
| 14 | 457.9 | 0.67 | 467.2 | +9.3 |
| 15 | 466.5 | 5.12 | 470.8 | +4.3 |
| 16 | 521.1 | 4.31 | 526.3 | +5.2 |
| 17 | 535.8 | 0.81 | 544.9 | +9.1 |
| 18 | 579.2 | 6.03 | 588.2 | +9.0 |
| 19 | 583.7 | 0.58 | 593.2 | +9.5 |
| 20 | 599.9 | 14.57 | 604.9 | +5.0 |
| 21 | 642.4 | 5.53 | 646.0 | +3.6 |
| 22 | 660.0 | 13.61 | 672.6 | +12.6 |
| 23 | 680.4 | 16.22 | 686.2 | +5.7 |
| 24 | 742.1 | 2.95 | 748.9 | +6.8 |
| 25 | 748.8 | 18.62 | 763.8 | +15.0 |
| 26 | 762.6 | 28.58 | 781.8 | +19.2 |
| 27 | 789.5 | 1.78 | 806.9 | +17.4 |
| 28 | 809.2 | 6.18 | 816.3 | +7.1 |
| 29 | 825.4 | 32.93 | 846.4 | +20.9 |
| 30 | 862.0 | 0.02 | 876.5 | +14.5 |
| 31 | 867.9 | 1.39 | 888.9 | +21.0 |
| 32 | 903.7 | 7.12 | 912.0 | +8.3 |
| 33 | 915.5 | 12.02 | 937.2 | +21.7 |
| 34 | 929.2 | 0.41 | 967.7 | +38.4 |
| 35 | 940.8 | 0.96 | 976.4 | +35.5 |
| 36 | 970.8 | 0.00 | 1002.0 | +31.2 |
| 37 | 1032.9 | 9.06 | 1040.8 | +7.9 |
| 38 | 1051.0 | 10.59 | 1063.1 | +12.1 |
| 39 | 1081.2 | 80.04 | 1092.8 | +11.6 |
| 40 | 1142.9 | 14.13 | 1152.0 | +9.0 |
| 41 | 1162.3 | 37.93 | 1168.9 | +6.6 |
| 42 | 1177.2 | 251.47 | 1185.2 | +7.9 |
| 43 | 1188.5 | 0.72 | 1202.2 | +13.7 |
| 44 | 1204.3 | 128.11 | 1219.6 | +15.3 |
| 45 | 1238.4 | 16.64 | 1247.8 | +9.4 |
| 46 | 1248.1 | 4.35 | 1258.7 | +10.6 |
| 47 | 1274.9 | 59.02 | 1282.2 | +7.2 |
| 48 | 1302.6 | 318.12 | 1312.3 | +9.6 |
| 49 | 1325.0 | 10.18 | 1333.6 | +8.7 |
| 50 | 1353.8 | 146.19 | 1351.7 | -2.1 |
| 51 | 1370.8 | 143.48 | 1358.5 | -12.3 |
| 52 | 1390.4 | 59.57 | 1388.5 | -1.9 |
| 53 | 1444.0 | 22.23 | 1447.4 | +3.4 |
| 54 | 1495.6 | 27.19 | 1511.7 | +16.1 |
| 55 | 1507.4 | 5.66 | 1525.5 | +18.1 |
| 56 | 1531.5 | 0.62 | 1553.7 | +22.1 |
| 57 | 1544.5 | 24.92 | 1567.0 | +22.5 |
| 58 | 1631.4 | 0.55 | 1663.5 | +32.1 |
| 59 | 1641.3 | 2.60 | 1674.2 | +32.9 |
| 60 | 1668.7 | 61.47 | 1703.5 | +34.8 |
| 61 | 1685.3 | 11.87 | 1730.5 | +45.2 |
| 62 | 3185.1 | 1.21 | 3228.0 | +42.9 |
| 63 | 3191.5 | 2.60 | 3234.5 | +43.0 |
| 64 | 3197.1 | 7.73 | 3240.0 | +43.0 |
| 65 | 3201.3 | 29.31 | 3244.2 | +43.0 |
| 66 | 3213.1 | 27.65 | 3255.7 | +42.6 |
| 67 | 3218.7 | 2.42 | 3262.2 | +43.5 |
| 68 | 3222.3 | 5.49 | 3266.5 | +44.2 |
| 69 | 3663.0 | 55.58 | 3709.7 | +46.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 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, 2026-09-21 19:01:26 → 2026-09-21 20:33:51, 5545 s, peak 6.02 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