fluorene+vinyl C15H12
A2_27130c4c79 · SMILES C=Cc1ccc2c(c1)-c1ccccc1C2 · InChIKey VAIIXYVWDBBEBY-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
55 infrared-active bands (500–3500 cm⁻¹); the strongest at 3195 cm⁻¹ (3.1 µm), 33 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)
75 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 | 34.1 | 0.00 | 80.6 | +46.5 |
| 2 | 92.4 | 0.49 | 103.8 | +11.4 |
| 3 | 114.6 | 0.00 | 126.8 | +12.3 |
| 4 | 144.1 | 0.09 | 151.2 | +7.1 |
| 5 | 199.2 | 2.74 | 203.2 | +4.0 |
| 6 | 257.6 | 1.36 | 264.6 | +7.0 |
| 7 | 267.2 | 1.31 | 272.7 | +5.5 |
| 8 | 307.2 | 0.19 | 312.9 | +5.7 |
| 9 | 364.0 | 0.68 | 368.1 | +4.1 |
| 10 | 427.6 | 3.55 | 438.2 | +10.6 |
| 11 | 443.5 | 0.16 | 449.7 | +6.1 |
| 12 | 456.6 | 0.81 | 459.6 | +3.0 |
| 13 | 486.6 | 4.55 | 493.7 | +7.2 |
| 14 | 503.1 | 1.47 | 506.6 | +3.5 |
| 15 | 566.4 | 2.13 | 570.2 | +3.8 |
| 16 | 568.5 | 2.47 | 574.3 | +5.8 |
| 17 | 622.5 | 0.06 | 626.3 | +3.8 |
| 18 | 648.0 | 11.13 | 651.9 | +3.9 |
| 19 | 689.6 | 0.02 | 700.2 | +10.7 |
| 20 | 730.1 | 0.04 | 736.5 | +6.4 |
| 21 | 736.2 | 10.37 | 741.0 | +4.8 |
| 22 | 749.7 | 17.60 | 760.4 | +10.7 |
| 23 | 790.0 | 21.71 | 802.5 | +12.5 |
| 24 | 796.2 | 0.04 | 804.5 | +8.3 |
| 25 | 824.6 | 0.56 | 832.8 | +8.2 |
| 26 | 835.9 | 14.61 | 847.0 | +11.1 |
| 27 | 879.2 | 1.20 | 902.4 | +23.1 |
| 28 | 896.5 | 1.78 | 905.6 | +9.2 |
| 29 | 902.7 | 15.24 | 922.9 | +20.2 |
| 30 | 919.1 | 30.83 | 951.8 | +32.7 |
| 31 | 931.7 | 0.26 | 955.4 | +23.6 |
| 32 | 949.3 | 1.25 | 974.6 | +25.3 |
| 33 | 977.0 | 2.59 | 995.5 | +18.5 |
| 34 | 981.1 | 1.09 | 1011.5 | +30.4 |
| 35 | 1036.2 | 13.45 | 1049.5 | +13.3 |
| 36 | 1041.7 | 0.21 | 1053.0 | +11.2 |
| 37 | 1055.1 | 3.39 | 1058.0 | +3.0 |
| 38 | 1058.8 | 6.07 | 1066.8 | +8.0 |
| 39 | 1125.7 | 1.35 | 1133.2 | +7.5 |
| 40 | 1156.3 | 0.05 | 1162.8 | +6.6 |
| 41 | 1166.8 | 0.00 | 1175.7 | +8.9 |
| 42 | 1188.8 | 0.09 | 1182.9 | -5.9 |
| 43 | 1200.9 | 1.77 | 1205.7 | +4.8 |
| 44 | 1210.6 | 7.44 | 1219.5 | +8.9 |
| 45 | 1228.3 | 2.39 | 1234.9 | +6.6 |
| 46 | 1235.0 | 1.38 | 1242.0 | +7.0 |
| 47 | 1269.3 | 2.73 | 1271.1 | +1.7 |
| 48 | 1329.9 | 1.97 | 1318.6 | -11.4 |
| 49 | 1336.6 | 0.38 | 1335.5 | -1.1 |
| 50 | 1357.7 | 0.93 | 1355.2 | -2.5 |
| 51 | 1366.0 | 12.38 | 1365.1 | -0.9 |
| 52 | 1390.7 | 3.26 | 1378.8 | -11.9 |
| 53 | 1450.6 | 7.91 | 1462.3 | +11.7 |
| 54 | 1480.6 | 4.49 | 1490.1 | +9.4 |
| 55 | 1487.4 | 2.03 | 1495.8 | +8.4 |
| 56 | 1502.3 | 11.11 | 1516.1 | +13.9 |
| 57 | 1522.4 | 6.62 | 1544.7 | +22.4 |
| 58 | 1536.8 | 15.83 | 1555.9 | +19.0 |
| 59 | 1623.8 | 4.84 | 1657.4 | +33.6 |
| 60 | 1638.6 | 1.46 | 1671.5 | +32.8 |
| 61 | 1665.8 | 0.41 | 1706.3 | +40.5 |
| 62 | 1668.0 | 7.96 | 1712.7 | +44.7 |
| 63 | 1714.4 | 14.27 | 1749.7 | +35.3 |
| 64 | 3033.7 | 18.15 | 3077.3 | +43.6 |
| 65 | 3060.1 | 12.63 | 3115.3 | +55.1 |
| 66 | 3147.3 | 15.84 | 3191.5 | +44.2 |
| 67 | 3170.9 | 5.18 | 3211.1 | +40.2 |
| 68 | 3177.0 | 2.81 | 3220.3 | +43.3 |
| 69 | 3178.2 | 24.05 | 3222.2 | +44.0 |
| 70 | 3180.4 | 5.16 | 3223.9 | +43.4 |
| 71 | 3183.3 | 2.50 | 3226.4 | +43.1 |
| 72 | 3194.7 | 33.43 | 3237.7 | +43.0 |
| 73 | 3205.6 | 25.06 | 3249.4 | +43.8 |
| 74 | 3207.6 | 29.05 | 3250.6 | +43.0 |
| 75 | 3247.8 | 16.67 | 3292.4 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 20 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 13:48:57 → 2026-09-21 15:16:05, 5227 s, peak 5.72 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