carbazole+CN C13H8N2
A2_1279063d3c · SMILES N#Cc1cccc2[nH]c3ccccc3c12 · InChIKey FXFRNGBHSNZMQR-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 1369 cm⁻¹ (7.3 µm), 99 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)
63 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 | 84.6 | 3.32 | 99.8 | +15.2 |
| 2 | 112.4 | 2.07 | 123.2 | +10.7 |
| 3 | 123.2 | 4.79 | 133.4 | +10.2 |
| 4 | 181.0 | 0.09 | 196.7 | +15.6 |
| 5 | 240.0 | 0.73 | 252.5 | +12.5 |
| 6 | 287.3 | 17.86 | 304.9 | +17.6 |
| 7 | 296.0 | 0.93 | 307.5 | +11.5 |
| 8 | 356.9 | 76.21 | 378.4 | +21.6 |
| 9 | 402.6 | 1.32 | 406.9 | +4.3 |
| 10 | 417.1 | 12.43 | 433.4 | +16.3 |
| 11 | 450.4 | 0.97 | 453.7 | +3.3 |
| 12 | 452.7 | 5.66 | 462.0 | +9.3 |
| 13 | 529.1 | 0.32 | 535.2 | +6.1 |
| 14 | 555.6 | 8.64 | 567.0 | +11.4 |
| 15 | 563.3 | 0.14 | 568.1 | +4.9 |
| 16 | 580.1 | 1.64 | 595.6 | +15.4 |
| 17 | 606.1 | 0.92 | 620.7 | +14.5 |
| 18 | 635.7 | 0.11 | 652.6 | +17.0 |
| 19 | 664.6 | 1.09 | 670.5 | +5.9 |
| 20 | 695.4 | 4.29 | 701.7 | +6.4 |
| 21 | 739.6 | 32.09 | 754.3 | +14.7 |
| 22 | 763.3 | 35.26 | 778.8 | +15.5 |
| 23 | 781.3 | 16.85 | 795.2 | +13.9 |
| 24 | 805.3 | 0.18 | 810.6 | +5.3 |
| 25 | 811.1 | 17.33 | 829.4 | +18.3 |
| 26 | 866.2 | 0.01 | 886.4 | +20.2 |
| 27 | 880.9 | 2.28 | 887.7 | +6.8 |
| 28 | 890.5 | 0.00 | 924.0 | +33.5 |
| 29 | 942.5 | 0.99 | 969.5 | +27.0 |
| 30 | 959.4 | 0.39 | 990.7 | +31.3 |
| 31 | 981.6 | 0.03 | 1012.7 | +31.1 |
| 32 | 1018.5 | 3.14 | 1026.8 | +8.4 |
| 33 | 1032.7 | 3.20 | 1042.9 | +10.3 |
| 34 | 1057.9 | 6.25 | 1066.4 | +8.5 |
| 35 | 1100.5 | 1.93 | 1112.3 | +11.7 |
| 36 | 1147.6 | 9.91 | 1155.5 | +7.9 |
| 37 | 1189.5 | 8.89 | 1186.6 | -2.8 |
| 38 | 1201.2 | 3.35 | 1201.4 | +0.2 |
| 39 | 1241.2 | 0.25 | 1250.8 | +9.6 |
| 40 | 1254.5 | 17.58 | 1255.7 | +1.1 |
| 41 | 1271.4 | 26.77 | 1287.8 | +16.4 |
| 42 | 1317.2 | 13.72 | 1320.0 | +2.8 |
| 43 | 1332.8 | 19.46 | 1345.2 | +12.4 |
| 44 | 1369.0 | 99.44 | 1355.3 | -13.7 |
| 45 | 1390.2 | 15.80 | 1364.4 | -25.8 |
| 46 | 1436.8 | 14.15 | 1444.8 | +8.0 |
| 47 | 1472.9 | 21.76 | 1489.2 | +16.3 |
| 48 | 1506.0 | 36.15 | 1517.2 | +11.2 |
| 49 | 1532.8 | 0.34 | 1555.7 | +22.9 |
| 50 | 1548.3 | 20.91 | 1569.7 | +21.4 |
| 51 | 1626.0 | 7.61 | 1661.8 | +35.8 |
| 52 | 1632.5 | 0.73 | 1664.5 | +32.0 |
| 53 | 1659.2 | 25.77 | 1694.9 | +35.8 |
| 54 | 1676.0 | 21.74 | 1719.5 | +43.5 |
| 55 | 2340.0 | 32.55 | 2379.1 | +39.1 |
| 56 | 3186.8 | 1.29 | 3229.7 | +42.9 |
| 57 | 3193.6 | 2.60 | 3236.6 | +43.0 |
| 58 | 3198.7 | 16.97 | 3241.7 | +43.0 |
| 59 | 3208.4 | 10.64 | 3251.0 | +42.6 |
| 60 | 3209.5 | 27.22 | 3251.9 | +42.4 |
| 61 | 3223.7 | 1.35 | 3264.9 | +41.2 |
| 62 | 3224.8 | 15.54 | 3266.5 | +41.7 |
| 63 | 3664.7 | 58.20 | 3710.9 | +46.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 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-hel1-12, 2026-09-20 20:15:41 → 2026-09-20 21:21:55, 3974 s, peak 5.09 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