dibenzothiophene C12H8S
A_d037c0ed95 · SMILES c1ccc2c(c1)sc1ccccc12 · InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
29 infrared-active bands (500–3500 cm⁻¹); the strongest at 759 cm⁻¹ (13.2 µm), 100 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)
57 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 | 103.3 | 1.04 | 114.0 | +10.7 |
| 2 | 136.3 | 0.00 | 146.4 | +10.1 |
| 3 | 213.4 | 0.80 | 217.6 | +4.2 |
| 4 | 223.1 | 0.62 | 236.5 | +13.4 |
| 5 | 278.1 | 0.00 | 288.1 | +10.0 |
| 6 | 411.8 | 2.63 | 415.8 | +4.0 |
| 7 | 422.3 | 0.36 | 428.6 | +6.3 |
| 8 | 432.3 | 3.97 | 439.8 | +7.5 |
| 9 | 440.2 | 0.00 | 447.0 | +6.8 |
| 10 | 498.2 | 0.16 | 505.3 | +7.1 |
| 11 | 505.5 | 1.19 | 508.7 | +3.2 |
| 12 | 505.6 | 1.44 | 521.6 | +16.0 |
| 13 | 575.8 | 0.00 | 588.3 | +12.5 |
| 14 | 629.4 | 5.22 | 633.9 | +4.5 |
| 15 | 711.7 | 6.54 | 721.8 | +10.1 |
| 16 | 715.8 | 1.32 | 723.1 | +7.3 |
| 17 | 720.8 | 0.49 | 742.2 | +21.3 |
| 18 | 740.3 | 0.00 | 754.6 | +14.4 |
| 19 | 758.9 | 100.12 | 770.1 | +11.2 |
| 20 | 782.3 | 0.60 | 789.9 | +7.7 |
| 21 | 787.5 | 0.00 | 801.4 | +13.9 |
| 22 | 867.7 | 0.00 | 886.4 | +18.7 |
| 23 | 869.8 | 0.00 | 890.4 | +20.5 |
| 24 | 938.0 | 0.00 | 968.1 | +30.1 |
| 25 | 938.6 | 1.54 | 968.3 | +29.6 |
| 26 | 977.7 | 0.00 | 1009.5 | +31.8 |
| 27 | 980.1 | 0.06 | 1011.2 | +31.1 |
| 28 | 1018.8 | 0.66 | 1027.2 | +8.4 |
| 29 | 1053.8 | 15.69 | 1064.2 | +10.4 |
| 30 | 1057.5 | 2.59 | 1067.4 | +9.9 |
| 31 | 1085.8 | 8.36 | 1096.1 | +10.3 |
| 32 | 1093.9 | 10.34 | 1111.1 | +17.2 |
| 33 | 1157.3 | 1.57 | 1166.8 | +9.4 |
| 34 | 1163.6 | 1.86 | 1168.7 | +5.1 |
| 35 | 1194.8 | 0.86 | 1189.2 | -5.7 |
| 36 | 1196.4 | 2.30 | 1191.3 | -5.2 |
| 37 | 1261.4 | 16.96 | 1264.8 | +3.3 |
| 38 | 1303.0 | 0.41 | 1300.0 | -3.0 |
| 39 | 1349.0 | 0.22 | 1322.9 | -26.1 |
| 40 | 1361.9 | 7.79 | 1335.1 | -26.8 |
| 41 | 1362.1 | 4.21 | 1364.3 | +2.2 |
| 42 | 1470.8 | 25.76 | 1482.0 | +11.2 |
| 43 | 1491.8 | 8.77 | 1501.8 | +9.9 |
| 44 | 1508.2 | 20.16 | 1522.3 | +14.1 |
| 45 | 1521.6 | 0.21 | 1544.7 | +23.1 |
| 46 | 1615.1 | 0.23 | 1646.8 | +31.7 |
| 47 | 1621.6 | 1.28 | 1656.3 | +34.7 |
| 48 | 1647.6 | 4.88 | 1684.5 | +36.9 |
| 49 | 1655.3 | 1.15 | 1701.4 | +46.0 |
| 50 | 3184.1 | 2.09 | 3227.7 | +43.6 |
| 51 | 3186.1 | 0.22 | 3228.9 | +42.8 |
| 52 | 3192.2 | 5.08 | 3235.6 | +43.4 |
| 53 | 3194.3 | 0.53 | 3236.9 | +42.6 |
| 54 | 3203.0 | 0.51 | 3246.1 | +43.1 |
| 55 | 3203.7 | 44.43 | 3246.5 | +42.8 |
| 56 | 3212.8 | 52.43 | 3255.6 | +42.7 |
| 57 | 3213.8 | 4.31 | 3256.5 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 05:25:34 → 2026-09-19 06:12:02, 2787 s, peak 4.21 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