dibenzothiophene+CF3 C13H7F3S
A2_24d0139cc4 · SMILES FC(F)(F)c1cccc2sc3ccccc3c12 · InChIKey TXXYRYVOWXBCAE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1327 cm⁻¹ (7.5 µm), 261 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 | 47.2 | 0.35 | 70.1 | +22.9 |
| 2 | 83.4 | 0.56 | 97.9 | +14.5 |
| 3 | 113.1 | 0.44 | 129.1 | +16.0 |
| 4 | 144.3 | 1.65 | 146.4 | +2.1 |
| 5 | 162.1 | 0.11 | 176.3 | +14.3 |
| 6 | 224.5 | 0.39 | 237.8 | +13.3 |
| 7 | 228.8 | 0.04 | 239.2 | +10.3 |
| 8 | 260.2 | 0.05 | 270.0 | +9.8 |
| 9 | 319.7 | 2.01 | 323.4 | +3.6 |
| 10 | 353.0 | 0.52 | 359.0 | +6.0 |
| 11 | 354.5 | 3.19 | 360.4 | +5.9 |
| 12 | 432.9 | 0.81 | 439.5 | +6.7 |
| 13 | 433.7 | 1.11 | 441.2 | +7.5 |
| 14 | 438.2 | 1.24 | 451.3 | +13.0 |
| 15 | 496.6 | 0.00 | 506.6 | +9.9 |
| 16 | 501.0 | 0.51 | 508.0 | +7.1 |
| 17 | 508.9 | 2.42 | 521.0 | +12.1 |
| 18 | 515.5 | 2.01 | 522.3 | +6.8 |
| 19 | 573.1 | 0.01 | 584.9 | +11.8 |
| 20 | 602.4 | 1.25 | 607.4 | +5.1 |
| 21 | 628.4 | 0.02 | 641.9 | +13.5 |
| 22 | 642.9 | 6.97 | 649.3 | +6.4 |
| 23 | 711.4 | 17.03 | 718.4 | +7.1 |
| 24 | 721.0 | 4.27 | 730.8 | +9.8 |
| 25 | 723.4 | 0.71 | 745.6 | +22.2 |
| 26 | 745.8 | 46.60 | 760.1 | +14.3 |
| 27 | 778.9 | 1.14 | 787.5 | +8.6 |
| 28 | 780.4 | 1.37 | 795.6 | +15.2 |
| 29 | 801.9 | 39.68 | 819.4 | +17.5 |
| 30 | 846.0 | 16.73 | 854.7 | +8.7 |
| 31 | 862.2 | 0.89 | 889.5 | +27.3 |
| 32 | 922.1 | 1.47 | 952.5 | +30.4 |
| 33 | 939.8 | 0.08 | 973.3 | +33.5 |
| 34 | 976.7 | 1.65 | 1007.2 | +30.5 |
| 35 | 983.0 | 0.91 | 1012.4 | +29.4 |
| 36 | 1015.2 | 3.66 | 1024.2 | +9.0 |
| 37 | 1066.5 | 17.93 | 1080.0 | +13.6 |
| 38 | 1091.4 | 13.58 | 1107.1 | +15.7 |
| 39 | 1099.0 | 52.74 | 1111.6 | +12.7 |
| 40 | 1120.2 | 25.60 | 1134.0 | +13.8 |
| 41 | 1171.4 | 8.27 | 1184.1 | +12.7 |
| 42 | 1174.0 | 238.89 | 1193.4 | +19.4 |
| 43 | 1179.3 | 32.38 | 1198.8 | +19.5 |
| 44 | 1198.6 | 22.82 | 1199.8 | +1.3 |
| 45 | 1213.0 | 80.82 | 1219.5 | +6.5 |
| 46 | 1234.1 | 91.29 | 1245.8 | +11.8 |
| 47 | 1283.5 | 2.04 | 1288.7 | +5.3 |
| 48 | 1326.7 | 260.52 | 1316.9 | -9.8 |
| 49 | 1332.7 | 2.53 | 1325.6 | -7.1 |
| 50 | 1358.0 | 3.71 | 1351.0 | -7.0 |
| 51 | 1359.4 | 25.86 | 1365.3 | +5.8 |
| 52 | 1452.4 | 30.41 | 1467.3 | +15.0 |
| 53 | 1491.3 | 26.03 | 1508.2 | +16.9 |
| 54 | 1504.1 | 3.14 | 1520.4 | +16.3 |
| 55 | 1518.9 | 2.40 | 1541.9 | +23.0 |
| 56 | 1614.0 | 1.66 | 1647.2 | +33.2 |
| 57 | 1619.6 | 2.81 | 1657.6 | +38.0 |
| 58 | 1646.4 | 2.94 | 1682.4 | +36.0 |
| 59 | 1651.7 | 8.04 | 1694.9 | +43.2 |
| 60 | 3190.4 | 0.76 | 3233.2 | +42.7 |
| 61 | 3199.4 | 1.44 | 3241.9 | +42.5 |
| 62 | 3201.7 | 13.59 | 3244.5 | +42.8 |
| 63 | 3211.8 | 18.47 | 3254.8 | +43.0 |
| 64 | 3214.4 | 22.32 | 3256.9 | +42.5 |
| 65 | 3245.7 | 3.19 | 3289.4 | +43.6 |
| 66 | 3290.4 | 1.75 | 3335.3 | +44.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-10, 2026-09-21 06:35:27 → 2026-09-21 08:18:14, 6167 s, peak 6.39 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