fluorene+CH3 C14H12
A2_0dc3aa4eb9 · SMILES Cc1cccc2c1-c1ccccc1C2 · InChIKey OPFILOLCFWFBNT-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
52 infrared-active bands (500–3500 cm⁻¹); the strongest at 753 cm⁻¹ (13.3 µm), 47 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)
72 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 | 88.5 | 0.00 | 105.4 | +16.9 |
| 2 | 107.5 | 0.28 | 117.3 | +9.8 |
| 3 | 209.6 | 0.16 | 213.6 | +3.9 |
| 4 | 211.6 | 2.81 | 227.3 | +15.7 |
| 5 | 220.8 | 0.06 | 254.3 | +33.4 |
| 6 | 247.2 | 3.97 | 261.9 | +14.7 |
| 7 | 294.7 | 0.27 | 303.2 | +8.5 |
| 8 | 329.9 | 0.75 | 333.3 | +3.4 |
| 9 | 410.5 | 0.15 | 414.4 | +3.8 |
| 10 | 435.8 | 1.57 | 440.0 | +4.1 |
| 11 | 484.0 | 1.13 | 496.9 | +12.9 |
| 12 | 516.9 | 0.26 | 524.8 | +7.9 |
| 13 | 519.9 | 0.58 | 528.9 | +9.0 |
| 14 | 551.7 | 0.42 | 556.1 | +4.4 |
| 15 | 566.0 | 2.12 | 570.4 | +4.4 |
| 16 | 579.6 | 0.16 | 592.0 | +12.4 |
| 17 | 643.3 | 0.72 | 647.6 | +4.3 |
| 18 | 701.6 | 4.24 | 706.3 | +4.7 |
| 19 | 715.5 | 0.06 | 729.8 | +14.2 |
| 20 | 753.3 | 46.92 | 763.5 | +10.1 |
| 21 | 783.5 | 25.72 | 795.8 | +12.2 |
| 22 | 789.5 | 0.91 | 798.7 | +9.2 |
| 23 | 802.1 | 2.51 | 814.1 | +12.0 |
| 24 | 841.7 | 0.01 | 848.8 | +7.1 |
| 25 | 879.6 | 0.38 | 893.3 | +13.7 |
| 26 | 900.8 | 0.05 | 920.8 | +20.0 |
| 27 | 933.8 | 0.10 | 956.7 | +22.9 |
| 28 | 962.0 | 1.10 | 973.2 | +11.2 |
| 29 | 963.0 | 0.11 | 988.8 | +25.8 |
| 30 | 976.9 | 2.58 | 1002.0 | +25.1 |
| 31 | 981.8 | 0.85 | 1012.0 | +30.3 |
| 32 | 1023.4 | 1.37 | 1031.4 | +8.0 |
| 33 | 1046.8 | 0.82 | 1052.8 | +6.0 |
| 34 | 1064.1 | 2.71 | 1073.0 | +8.9 |
| 35 | 1074.2 | 2.59 | 1084.6 | +10.4 |
| 36 | 1117.6 | 3.66 | 1123.4 | +5.8 |
| 37 | 1133.2 | 0.27 | 1142.9 | +9.7 |
| 38 | 1168.0 | 0.00 | 1184.9 | +16.9 |
| 39 | 1193.0 | 0.92 | 1190.8 | -2.2 |
| 40 | 1198.1 | 1.22 | 1197.3 | -0.9 |
| 41 | 1205.5 | 1.25 | 1213.7 | +8.3 |
| 42 | 1232.0 | 0.55 | 1238.8 | +6.7 |
| 43 | 1253.8 | 4.11 | 1260.2 | +6.3 |
| 44 | 1273.0 | 1.01 | 1288.0 | +15.0 |
| 45 | 1298.4 | 0.04 | 1303.5 | +5.1 |
| 46 | 1339.9 | 1.17 | 1323.7 | -16.1 |
| 47 | 1361.9 | 6.84 | 1362.2 | +0.4 |
| 48 | 1388.7 | 0.66 | 1369.4 | -19.2 |
| 49 | 1443.5 | 0.22 | 1455.2 | +11.7 |
| 50 | 1467.9 | 9.29 | 1486.2 | +18.3 |
| 51 | 1482.9 | 3.16 | 1493.4 | +10.5 |
| 52 | 1503.6 | 20.24 | 1516.7 | +13.1 |
| 53 | 1512.0 | 8.96 | 1524.2 | +12.2 |
| 54 | 1515.8 | 6.53 | 1530.3 | +14.5 |
| 55 | 1531.5 | 3.14 | 1544.4 | +12.9 |
| 56 | 1535.1 | 13.85 | 1554.1 | +19.0 |
| 57 | 1633.1 | 0.31 | 1666.4 | +33.3 |
| 58 | 1641.7 | 1.89 | 1680.0 | +38.3 |
| 59 | 1657.0 | 0.97 | 1695.2 | +38.2 |
| 60 | 1664.1 | 2.44 | 1705.5 | +41.4 |
| 61 | 3033.7 | 17.62 | 3075.5 | +41.8 |
| 62 | 3039.1 | 21.44 | 3077.0 | +37.9 |
| 63 | 3060.1 | 12.96 | 3115.2 | +55.1 |
| 64 | 3091.1 | 18.07 | 3142.5 | +51.4 |
| 65 | 3122.3 | 24.68 | 3170.4 | +48.1 |
| 66 | 3173.8 | 7.36 | 3217.8 | +44.0 |
| 67 | 3176.7 | 3.11 | 3220.1 | +43.3 |
| 68 | 3182.4 | 23.10 | 3226.1 | +43.7 |
| 69 | 3186.8 | 18.39 | 3229.9 | +43.2 |
| 70 | 3200.9 | 39.10 | 3244.6 | +43.6 |
| 71 | 3203.7 | 36.01 | 3246.7 | +43.0 |
| 72 | 3234.6 | 11.90 | 3278.1 | +43.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 24 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-hel1-11, 2026-09-20 11:55:05 → 2026-09-20 13:21:24, 5179 s, peak 5.68 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