carbazole+SH C12H9NS
A2_13327d8d52 · SMILES Sc1cccc2c1[nH]c1ccccc12 · InChIKey VBYSNJGYQWXUEW-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1361 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)
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 | 86.1 | 0.58 | 98.8 | +12.7 |
| 2 | 116.3 | 5.64 | 131.8 | +15.5 |
| 3 | 139.4 | 17.08 | 157.4 | +17.9 |
| 4 | 151.5 | 1.11 | 220.3 | +68.7 |
| 5 | 205.4 | 0.91 | 270.7 | +65.3 |
| 6 | 267.3 | 0.30 | 278.4 | +11.2 |
| 7 | 297.2 | 0.74 | 308.1 | +10.9 |
| 8 | 306.9 | 2.09 | 318.6 | +11.7 |
| 9 | 387.7 | 0.68 | 392.8 | +5.1 |
| 10 | 433.1 | 42.49 | 442.5 | +9.3 |
| 11 | 445.7 | 40.40 | 457.1 | +11.4 |
| 12 | 459.9 | 1.52 | 463.4 | +3.6 |
| 13 | 504.5 | 4.79 | 522.1 | +17.5 |
| 14 | 553.4 | 9.92 | 557.5 | +4.1 |
| 15 | 575.5 | 0.62 | 581.5 | +6.0 |
| 16 | 580.0 | 10.35 | 594.5 | +14.5 |
| 17 | 586.7 | 0.22 | 602.1 | +15.4 |
| 18 | 646.4 | 5.16 | 650.4 | +4.0 |
| 19 | 697.0 | 0.67 | 702.9 | +5.9 |
| 20 | 747.0 | 7.54 | 762.3 | +15.2 |
| 21 | 762.0 | 31.39 | 779.4 | +17.4 |
| 22 | 766.7 | 50.50 | 781.4 | +14.6 |
| 23 | 806.7 | 4.52 | 824.5 | +17.8 |
| 24 | 819.0 | 0.24 | 830.5 | +11.5 |
| 25 | 861.9 | 0.30 | 881.0 | +19.1 |
| 26 | 873.4 | 1.06 | 882.8 | +9.5 |
| 27 | 894.4 | 0.35 | 903.8 | +9.4 |
| 28 | 911.1 | 3.97 | 941.9 | +30.8 |
| 29 | 927.1 | 0.69 | 960.9 | +33.8 |
| 30 | 937.5 | 24.54 | 977.1 | +39.6 |
| 31 | 960.0 | 1.40 | 993.4 | +33.4 |
| 32 | 968.3 | 0.00 | 1000.6 | +32.3 |
| 33 | 1041.8 | 4.27 | 1053.6 | +11.8 |
| 34 | 1053.1 | 2.66 | 1063.7 | +10.6 |
| 35 | 1087.0 | 3.53 | 1098.3 | +11.3 |
| 36 | 1143.7 | 3.69 | 1150.8 | +7.1 |
| 37 | 1172.8 | 14.74 | 1175.9 | +3.1 |
| 38 | 1189.4 | 2.05 | 1185.1 | -4.4 |
| 39 | 1221.9 | 6.09 | 1226.7 | +4.8 |
| 40 | 1242.0 | 7.21 | 1248.8 | +6.8 |
| 41 | 1261.3 | 59.07 | 1272.1 | +10.8 |
| 42 | 1307.5 | 33.15 | 1311.7 | +4.3 |
| 43 | 1342.5 | 4.18 | 1334.0 | -8.5 |
| 44 | 1361.1 | 77.24 | 1351.2 | -10.0 |
| 45 | 1382.0 | 10.57 | 1369.2 | -12.8 |
| 46 | 1434.7 | 8.89 | 1440.1 | +5.4 |
| 47 | 1465.6 | 42.81 | 1481.8 | +16.2 |
| 48 | 1501.8 | 31.57 | 1515.0 | +13.2 |
| 49 | 1528.8 | 3.38 | 1549.5 | +20.7 |
| 50 | 1544.1 | 52.22 | 1564.3 | +20.2 |
| 51 | 1620.5 | 1.98 | 1656.5 | +36.1 |
| 52 | 1631.9 | 2.33 | 1664.4 | +32.5 |
| 53 | 1657.3 | 40.25 | 1693.7 | +36.4 |
| 54 | 1676.6 | 10.12 | 1721.2 | +44.6 |
| 55 | 2631.4 | 29.98 | 2681.4 | +50.0 |
| 56 | 3183.3 | 0.76 | 3226.4 | +43.1 |
| 57 | 3188.3 | 4.21 | 3231.6 | +43.3 |
| 58 | 3190.0 | 1.05 | 3232.8 | +42.8 |
| 59 | 3199.8 | 27.46 | 3242.9 | +43.1 |
| 60 | 3202.5 | 16.34 | 3245.6 | +43.1 |
| 61 | 3211.3 | 32.37 | 3254.0 | +42.7 |
| 62 | 3215.2 | 15.01 | 3257.8 | +42.7 |
| 63 | 3650.7 | 61.18 | 3697.8 | +47.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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-hel1-9, 2026-09-20 22:15:10 → 2026-09-20 23:26:25, 4274 s, peak 5.15 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