dibenzothiophene+CN C13H7NS
A2_3c35334467 · SMILES N#Cc1cccc2sc3ccccc3c12 · InChIKey GFZXXSVCQXRSID-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 753 cm⁻¹ (13.3 µm), 53 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)
60 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 | 69.1 | 3.66 | 81.3 | +12.2 |
| 2 | 109.7 | 0.25 | 126.3 | +16.6 |
| 3 | 130.3 | 6.37 | 145.5 | +15.2 |
| 4 | 171.5 | 0.30 | 188.3 | +16.8 |
| 5 | 225.0 | 0.69 | 238.1 | +13.1 |
| 6 | 233.3 | 0.91 | 247.2 | +13.9 |
| 7 | 277.8 | 0.38 | 289.8 | +12.1 |
| 8 | 385.3 | 2.12 | 389.7 | +4.4 |
| 9 | 413.4 | 6.22 | 428.9 | +15.5 |
| 10 | 420.0 | 0.90 | 431.9 | +11.9 |
| 11 | 436.7 | 2.47 | 445.5 | +8.8 |
| 12 | 437.6 | 2.13 | 451.1 | +13.5 |
| 13 | 499.3 | 1.07 | 506.1 | +6.9 |
| 14 | 500.8 | 1.50 | 516.3 | +15.5 |
| 15 | 524.5 | 0.80 | 529.8 | +5.4 |
| 16 | 571.2 | 0.01 | 583.7 | +12.4 |
| 17 | 602.9 | 1.36 | 617.2 | +14.3 |
| 18 | 612.7 | 0.16 | 621.0 | +8.3 |
| 19 | 666.6 | 1.61 | 673.3 | +6.7 |
| 20 | 716.0 | 4.04 | 725.6 | +9.6 |
| 21 | 721.2 | 3.33 | 742.4 | +21.2 |
| 22 | 752.9 | 53.43 | 766.4 | +13.5 |
| 23 | 777.3 | 0.67 | 787.4 | +10.0 |
| 24 | 784.5 | 0.11 | 798.7 | +14.1 |
| 25 | 799.3 | 34.39 | 818.7 | +19.4 |
| 26 | 875.3 | 0.08 | 900.2 | +24.9 |
| 27 | 889.6 | 14.22 | 903.2 | +13.6 |
| 28 | 915.6 | 0.11 | 944.4 | +28.9 |
| 29 | 952.9 | 1.02 | 985.7 | +32.8 |
| 30 | 975.5 | 0.46 | 1006.4 | +30.9 |
| 31 | 991.9 | 0.00 | 1021.0 | +29.1 |
| 32 | 1017.1 | 1.16 | 1025.6 | +8.4 |
| 33 | 1059.7 | 8.86 | 1073.1 | +13.4 |
| 34 | 1087.0 | 7.69 | 1101.0 | +14.0 |
| 35 | 1115.9 | 1.55 | 1124.8 | +8.9 |
| 36 | 1167.1 | 5.46 | 1178.4 | +11.3 |
| 37 | 1180.5 | 14.91 | 1191.7 | +11.1 |
| 38 | 1198.5 | 5.21 | 1194.5 | -4.0 |
| 39 | 1207.7 | 2.73 | 1216.6 | +8.8 |
| 40 | 1253.2 | 2.18 | 1267.7 | +14.5 |
| 41 | 1281.6 | 13.11 | 1278.8 | -2.8 |
| 42 | 1332.3 | 1.29 | 1318.8 | -13.5 |
| 43 | 1357.8 | 22.67 | 1331.0 | -26.8 |
| 44 | 1361.1 | 8.41 | 1349.6 | -11.5 |
| 45 | 1447.2 | 18.73 | 1461.9 | +14.7 |
| 46 | 1487.8 | 31.09 | 1502.7 | +14.9 |
| 47 | 1503.8 | 4.72 | 1520.5 | +16.7 |
| 48 | 1516.6 | 1.15 | 1540.9 | +24.3 |
| 49 | 1608.3 | 2.05 | 1645.0 | +36.7 |
| 50 | 1617.6 | 0.11 | 1654.8 | +37.2 |
| 51 | 1631.9 | 3.61 | 1669.1 | +37.2 |
| 52 | 1650.0 | 8.84 | 1692.6 | +42.7 |
| 53 | 2341.5 | 28.17 | 2380.5 | +38.9 |
| 54 | 3192.2 | 0.66 | 3234.8 | +42.5 |
| 55 | 3200.3 | 0.69 | 3242.8 | +42.6 |
| 56 | 3204.3 | 10.66 | 3246.8 | +42.5 |
| 57 | 3213.1 | 8.27 | 3255.3 | +42.2 |
| 58 | 3214.5 | 22.59 | 3257.1 | +42.7 |
| 59 | 3225.4 | 9.20 | 3267.8 | +42.4 |
| 60 | 3241.8 | 3.05 | 3284.7 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 4 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 18:17:02 → 2026-09-22 19:30:22, 4399 s, peak 5.21 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