fluorene+CF3 C14H9F3
A2_28eed45ad3 · SMILES FC(F)(F)c1cccc2c1Cc1ccccc1-2 · InChIKey FIGQCQJCSIBPRE-UHFFFAOYSA-N
Cheap level done
analytic Hessian
finite-difference Hessian was noisy → release uses the analytic Hessian. 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. In the released training set this molecule carries the analytic Hessian instead of the finite-difference one.imaginary mode healed
imaginary mode healed by the analytic Hessian. The finite-difference Hessian showed an imaginary frequency that the analytic Hessian does not: numerical noise, not a saddle point.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | -20.5 | 52.0 | +72.5 |
| 2 | 67.5 | 83.4 | +15.8 |
| 3 | 109.6 | 120.6 | +11.0 |
| 4 | 117.6 | 126.7 | +9.1 |
| 5 | 162.5 | 171.0 | +8.5 |
| 6 | 235.0 | 241.8 | +6.8 |
| 7 | 238.3 | 256.4 | +18.2 |
| 8 | 275.2 | 286.9 | +11.7 |
| 9 | 310.2 | 314.7 | +4.4 |
| 10 | 341.5 | 345.1 | +3.6 |
| 11 | 345.2 | 352.3 | +7.1 |
| 12 | 434.9 | 441.4 | +6.5 |
| 13 | 453.9 | 457.9 | +4.0 |
| 14 | 480.3 | 495.7 | +15.4 |
| 15 | 495.6 | 502.6 | +7.0 |
| 16 | 512.3 | 517.1 | +4.8 |
| 17 | 559.3 | 568.8 | +9.6 |
| 18 | 564.4 | 571.1 | +6.7 |
| 19 | 595.0 | 599.2 | +4.2 |
| 20 | 644.2 | 648.8 | +4.6 |
| 21 | 648.7 | 658.2 | +9.5 |
| 22 | 665.1 | 670.1 | +5.1 |
| 23 | 714.9 | 730.3 | +15.4 |
| 24 | 730.8 | 737.0 | +6.3 |
| 25 | 745.2 | 757.0 | +11.8 |
| 26 | 778.2 | 789.2 | +11.0 |
| 27 | 811.8 | 821.8 | +9.9 |
| 28 | 823.2 | 841.5 | +18.2 |
| 29 | 842.6 | 848.8 | +6.3 |
| 30 | 870.6 | 877.7 | +7.1 |
| 31 | 880.8 | 897.1 | +16.4 |
| 32 | 922.4 | 947.6 | +25.1 |
| 33 | 934.3 | 958.6 | +24.4 |
| 34 | 964.8 | 984.9 | +20.0 |
| 35 | 979.2 | 1011.1 | +32.0 |
| 36 | 983.6 | 1015.2 | +31.6 |
| 37 | 1045.4 | 1055.2 | +9.7 |
| 38 | 1059.5 | 1068.3 | +8.7 |
| 39 | 1093.2 | 1102.2 | +9.0 |
| 40 | 1127.5 | 1138.1 | +10.7 |
| 41 | 1154.3 | 1166.3 | +12.0 |
| 42 | 1155.5 | 1177.5 | +22.0 |
| 43 | 1188.4 | 1187.5 | -0.9 |
| 44 | 1188.9 | 1201.4 | +12.5 |
| 45 | 1195.8 | 1212.0 | +16.3 |
| 46 | 1207.0 | 1212.8 | +5.8 |
| 47 | 1215.9 | 1230.5 | +14.6 |
| 48 | 1223.3 | 1234.3 | +10.9 |
| 49 | 1252.2 | 1262.2 | +10.0 |
| 50 | 1318.7 | 1313.0 | -5.6 |
| 51 | 1330.2 | 1332.6 | +2.4 |
| 52 | 1347.3 | 1352.2 | +4.9 |
| 53 | 1364.5 | 1362.3 | -2.3 |
| 54 | 1392.3 | 1390.0 | -2.3 |
| 55 | 1473.0 | 1490.7 | +17.8 |
| 56 | 1484.4 | 1496.1 | +11.7 |
| 57 | 1506.2 | 1520.1 | +13.9 |
| 58 | 1520.2 | 1540.6 | +20.4 |
| 59 | 1536.8 | 1559.9 | +23.1 |
| 60 | 1639.2 | 1672.4 | +33.2 |
| 61 | 1647.3 | 1684.4 | +37.1 |
| 62 | 1656.6 | 1696.9 | +40.3 |
| 63 | 1666.5 | 1708.3 | +41.7 |
| 64 | 3054.9 | 3097.7 | +42.8 |
| 65 | 3083.4 | 3137.7 | +54.3 |
| 66 | 3179.8 | 3222.9 | +43.0 |
| 67 | 3184.9 | 3228.2 | +43.3 |
| 68 | 3189.0 | 3231.8 | +42.7 |
| 69 | 3196.3 | 3239.1 | +42.8 |
| 70 | 3205.7 | 3248.4 | +42.8 |
| 71 | 3208.6 | 3251.3 | +42.7 |
| 72 | 3233.4 | 3277.0 | +43.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 53 cm⁻¹; wb97x max |Δω| 12 cm⁻¹.
Provenance
- Releases: 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, 2026-09-22 03:12:42 → 2026-09-22 04:59:00, 6377 s, peak 6.49 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest