carbazole+vinyl C14H11N
A2_2607024fdf · SMILES C=Cc1ccc2c(c1)[nH]c1ccccc12 · InChIKey JJEJACZBVVTDIH-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 1372 cm⁻¹ (7.3 µm), 77 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 | 39.9 | 0.11 | 60.8 | +20.9 |
| 2 | 85.0 | 2.14 | 80.2 | -4.8 |
| 3 | 143.7 | 0.68 | 156.3 | +12.6 |
| 4 | 152.6 | 0.08 | 158.2 | +5.6 |
| 5 | 210.4 | 1.19 | 208.5 | -1.9 |
| 6 | 267.2 | 1.32 | 275.2 | +8.0 |
| 7 | 280.9 | 25.28 | 296.9 | +16.0 |
| 8 | 329.5 | 14.03 | 341.2 | +11.7 |
| 9 | 340.0 | 0.60 | 343.1 | +3.1 |
| 10 | 357.1 | 59.99 | 370.8 | +13.6 |
| 11 | 437.1 | 11.41 | 450.4 | +13.2 |
| 12 | 456.9 | 1.37 | 468.4 | +11.5 |
| 13 | 492.5 | 9.47 | 496.0 | +3.5 |
| 14 | 538.2 | 0.65 | 542.3 | +4.1 |
| 15 | 559.9 | 0.05 | 567.6 | +7.7 |
| 16 | 570.1 | 0.13 | 573.9 | +3.8 |
| 17 | 580.1 | 4.24 | 596.0 | +15.9 |
| 18 | 598.8 | 0.20 | 602.0 | +3.2 |
| 19 | 676.9 | 3.58 | 681.0 | +4.1 |
| 20 | 717.8 | 0.21 | 726.8 | +8.9 |
| 21 | 735.8 | 3.91 | 742.6 | +6.9 |
| 22 | 745.3 | 24.49 | 759.6 | +14.3 |
| 23 | 759.2 | 30.15 | 778.1 | +18.9 |
| 24 | 781.4 | 0.30 | 787.1 | +5.6 |
| 25 | 786.9 | 5.77 | 806.6 | +19.7 |
| 26 | 828.6 | 12.42 | 844.3 | +15.7 |
| 27 | 859.5 | 0.16 | 885.4 | +25.8 |
| 28 | 868.7 | 23.02 | 889.1 | +20.4 |
| 29 | 881.0 | 0.91 | 898.1 | +17.1 |
| 30 | 915.2 | 36.25 | 948.1 | +33.0 |
| 31 | 924.3 | 0.80 | 964.2 | +39.9 |
| 32 | 941.9 | 0.13 | 965.2 | +23.3 |
| 33 | 955.4 | 2.76 | 974.0 | +18.6 |
| 34 | 966.0 | 0.01 | 1000.1 | +34.1 |
| 35 | 1018.7 | 2.70 | 1026.6 | +7.9 |
| 36 | 1033.5 | 13.65 | 1045.7 | +12.1 |
| 37 | 1048.0 | 4.76 | 1056.1 | +8.1 |
| 38 | 1055.5 | 7.07 | 1061.5 | +6.0 |
| 39 | 1140.1 | 2.57 | 1148.4 | +8.3 |
| 40 | 1165.9 | 6.16 | 1172.2 | +6.3 |
| 41 | 1189.0 | 4.65 | 1185.9 | -3.1 |
| 42 | 1196.3 | 1.74 | 1202.3 | +6.1 |
| 43 | 1244.4 | 5.87 | 1249.8 | +5.4 |
| 44 | 1259.9 | 0.58 | 1269.5 | +9.6 |
| 45 | 1273.5 | 75.67 | 1283.6 | +10.0 |
| 46 | 1331.9 | 4.62 | 1324.1 | -7.8 |
| 47 | 1337.4 | 10.99 | 1346.2 | +8.8 |
| 48 | 1361.1 | 4.33 | 1356.2 | -4.9 |
| 49 | 1371.9 | 76.62 | 1364.0 | -7.9 |
| 50 | 1385.6 | 5.44 | 1376.9 | -8.8 |
| 51 | 1421.7 | 8.53 | 1424.0 | +2.3 |
| 52 | 1476.0 | 4.80 | 1479.7 | +3.6 |
| 53 | 1493.1 | 29.04 | 1507.5 | +14.5 |
| 54 | 1510.7 | 28.35 | 1525.5 | +14.7 |
| 55 | 1536.4 | 13.02 | 1558.5 | +22.1 |
| 56 | 1544.9 | 12.47 | 1564.9 | +19.9 |
| 57 | 1615.1 | 9.58 | 1646.5 | +31.4 |
| 58 | 1631.9 | 0.94 | 1664.4 | +32.5 |
| 59 | 1668.5 | 29.69 | 1705.9 | +37.4 |
| 60 | 1679.7 | 3.86 | 1726.9 | +47.2 |
| 61 | 1711.4 | 26.74 | 1745.6 | +34.2 |
| 62 | 3145.2 | 21.86 | 3189.8 | +44.6 |
| 63 | 3172.4 | 4.58 | 3212.7 | +40.3 |
| 64 | 3181.6 | 15.60 | 3225.1 | +43.5 |
| 65 | 3182.1 | 4.97 | 3226.1 | +44.0 |
| 66 | 3187.4 | 8.44 | 3231.1 | +43.7 |
| 67 | 3190.6 | 0.38 | 3232.9 | +42.3 |
| 68 | 3198.2 | 33.36 | 3241.6 | +43.4 |
| 69 | 3210.2 | 34.38 | 3252.1 | +41.9 |
| 70 | 3211.0 | 18.34 | 3256.3 | +45.3 |
| 71 | 3249.2 | 17.96 | 3293.9 | +44.8 |
| 72 | 3664.3 | 48.75 | 3711.2 | +46.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 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-hel1-11, 2026-09-22 02:37:00 → 2026-09-22 04:04:23, 5242 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