phenanthrene+SH C14H10S
A2_306152f5f9 · SMILES Sc1cccc2c1ccc1ccccc12 · InChIKey SYGLCDLRECLLKP-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
53 infrared-active bands (500–3500 cm⁻¹); the strongest at 770 cm⁻¹ (13.0 µm), 35 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)
69 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 | 57.9 | 0.09 | 71.5 | +13.6 |
| 2 | 98.6 | 0.19 | 118.1 | +19.5 |
| 3 | 164.1 | 1.63 | 179.7 | +15.6 |
| 4 | 179.8 | 8.34 | 196.4 | +16.7 |
| 5 | 204.8 | 11.23 | 245.3 | +40.5 |
| 6 | 246.9 | 1.74 | 265.4 | +18.5 |
| 7 | 252.9 | 1.51 | 284.4 | +31.5 |
| 8 | 279.5 | 0.25 | 334.3 | +54.8 |
| 9 | 385.9 | 0.22 | 395.6 | +9.8 |
| 10 | 412.5 | 0.88 | 426.0 | +13.4 |
| 11 | 424.2 | 0.74 | 429.1 | +4.9 |
| 12 | 473.4 | 2.71 | 485.4 | +12.0 |
| 13 | 487.8 | 3.18 | 493.5 | +5.8 |
| 14 | 508.8 | 2.86 | 519.6 | +10.8 |
| 15 | 524.2 | 2.26 | 530.2 | +6.0 |
| 16 | 572.6 | 0.11 | 577.9 | +5.3 |
| 17 | 578.6 | 0.57 | 586.3 | +7.6 |
| 18 | 598.3 | 0.37 | 615.1 | +16.7 |
| 19 | 651.7 | 5.89 | 657.2 | +5.5 |
| 20 | 721.3 | 0.01 | 732.5 | +11.2 |
| 21 | 727.8 | 3.40 | 734.1 | +6.3 |
| 22 | 764.1 | 23.49 | 777.1 | +13.0 |
| 23 | 769.9 | 35.24 | 783.7 | +13.8 |
| 24 | 802.3 | 8.83 | 813.3 | +11.0 |
| 25 | 821.3 | 20.88 | 838.6 | +17.3 |
| 26 | 842.3 | 19.82 | 855.1 | +12.8 |
| 27 | 847.4 | 2.72 | 857.7 | +10.3 |
| 28 | 882.0 | 4.50 | 898.4 | +16.3 |
| 29 | 887.5 | 3.94 | 903.7 | +16.2 |
| 30 | 907.3 | 4.05 | 934.1 | +26.8 |
| 31 | 937.5 | 9.35 | 977.1 | +39.6 |
| 32 | 945.7 | 2.57 | 982.9 | +37.2 |
| 33 | 970.7 | 0.70 | 1005.1 | +34.4 |
| 34 | 979.3 | 0.43 | 1009.1 | +29.9 |
| 35 | 988.5 | 0.13 | 1020.0 | +31.5 |
| 36 | 1037.7 | 3.05 | 1050.2 | +12.5 |
| 37 | 1072.7 | 4.83 | 1081.5 | +8.7 |
| 38 | 1107.3 | 1.09 | 1109.7 | +2.3 |
| 39 | 1136.8 | 8.69 | 1150.9 | +14.2 |
| 40 | 1182.7 | 1.41 | 1174.0 | -8.7 |
| 41 | 1197.9 | 0.55 | 1197.6 | -0.2 |
| 42 | 1204.3 | 0.69 | 1212.3 | +8.0 |
| 43 | 1233.9 | 1.67 | 1224.8 | -9.1 |
| 44 | 1244.0 | 6.36 | 1251.9 | +8.0 |
| 45 | 1263.5 | 5.49 | 1270.5 | +7.0 |
| 46 | 1297.7 | 4.57 | 1305.6 | +7.9 |
| 47 | 1327.1 | 4.50 | 1332.4 | +5.3 |
| 48 | 1373.4 | 0.42 | 1360.1 | -13.4 |
| 49 | 1389.6 | 0.83 | 1390.5 | +0.8 |
| 50 | 1425.1 | 2.88 | 1438.1 | +13.0 |
| 51 | 1462.7 | 5.54 | 1473.2 | +10.5 |
| 52 | 1480.5 | 6.49 | 1499.2 | +18.7 |
| 53 | 1500.1 | 13.27 | 1510.7 | +10.6 |
| 54 | 1544.1 | 4.71 | 1572.0 | +27.9 |
| 55 | 1576.1 | 6.93 | 1602.0 | +25.9 |
| 56 | 1619.1 | 4.33 | 1653.1 | +34.0 |
| 57 | 1646.0 | 8.37 | 1677.9 | +31.9 |
| 58 | 1666.9 | 3.30 | 1701.2 | +34.3 |
| 59 | 1675.6 | 0.51 | 1720.1 | +44.5 |
| 60 | 2654.0 | 20.27 | 2704.1 | +50.1 |
| 61 | 3179.3 | 0.98 | 3223.1 | +43.8 |
| 62 | 3185.1 | 9.90 | 3228.2 | +43.0 |
| 63 | 3190.4 | 11.73 | 3233.6 | +43.3 |
| 64 | 3193.5 | 14.72 | 3236.8 | +43.4 |
| 65 | 3205.8 | 31.79 | 3249.1 | +43.3 |
| 66 | 3213.3 | 1.75 | 3257.0 | +43.7 |
| 67 | 3217.4 | 11.59 | 3261.2 | +43.8 |
| 68 | 3226.8 | 10.45 | 3271.8 | +45.0 |
| 69 | 3231.8 | 24.10 | 3278.2 | +46.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 21 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-hel1-12, 2026-09-21 21:49:51 → 2026-09-21 23:14:48, 5096 s, peak 5.66 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