fluorene+CH3 C14H12
A2_21b688db0c · SMILES Cc1ccc2c(c1)-c1ccccc1C2 · InChIKey GVSRMRNALQEEEI-UHFFFAOYSA-N
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 3039 cm⁻¹ (3.3 µm), 38 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 | 31.6 | 0.35 | 71.7 | +40.1 |
| 2 | 88.9 | 0.63 | 100.2 | +11.3 |
| 3 | 117.1 | 0.02 | 127.9 | +10.8 |
| 4 | 178.2 | 0.24 | 181.6 | +3.4 |
| 5 | 198.2 | 2.76 | 207.3 | +9.1 |
| 6 | 267.5 | 1.47 | 276.4 | +9.0 |
| 7 | 314.1 | 0.20 | 322.8 | +8.7 |
| 8 | 335.8 | 0.52 | 338.7 | +2.9 |
| 9 | 399.1 | 0.60 | 402.1 | +3.0 |
| 10 | 428.2 | 3.49 | 436.5 | +8.3 |
| 11 | 444.7 | 0.03 | 449.2 | +4.6 |
| 12 | 500.5 | 2.76 | 508.4 | +7.9 |
| 13 | 507.4 | 0.44 | 512.3 | +4.8 |
| 14 | 513.8 | 0.01 | 516.7 | +2.9 |
| 15 | 600.9 | 3.36 | 612.9 | +12.0 |
| 16 | 617.6 | 0.31 | 622.1 | +4.5 |
| 17 | 647.3 | 7.79 | 651.1 | +3.8 |
| 18 | 710.9 | 1.16 | 724.1 | +13.2 |
| 19 | 734.6 | 0.03 | 740.9 | +6.2 |
| 20 | 748.9 | 26.38 | 759.8 | +10.9 |
| 21 | 788.7 | 25.28 | 800.4 | +11.6 |
| 22 | 800.3 | 0.08 | 807.4 | +7.1 |
| 23 | 823.6 | 11.67 | 834.3 | +10.7 |
| 24 | 826.5 | 0.98 | 836.5 | +10.0 |
| 25 | 878.9 | 0.91 | 896.6 | +17.7 |
| 26 | 896.9 | 2.36 | 911.3 | +14.4 |
| 27 | 902.2 | 1.70 | 915.8 | +13.6 |
| 28 | 930.9 | 0.01 | 953.4 | +22.5 |
| 29 | 947.9 | 0.34 | 974.1 | +26.2 |
| 30 | 977.1 | 1.35 | 996.1 | +18.9 |
| 31 | 980.9 | 1.68 | 1011.5 | +30.6 |
| 32 | 1021.0 | 1.03 | 1023.3 | +2.3 |
| 33 | 1047.4 | 0.18 | 1053.9 | +6.5 |
| 34 | 1059.7 | 3.35 | 1064.6 | +5.0 |
| 35 | 1074.7 | 10.99 | 1082.8 | +8.1 |
| 36 | 1126.0 | 0.98 | 1133.2 | +7.2 |
| 37 | 1156.4 | 0.59 | 1158.5 | +2.1 |
| 38 | 1167.8 | 0.00 | 1177.6 | +9.8 |
| 39 | 1188.3 | 0.04 | 1183.2 | -5.1 |
| 40 | 1194.8 | 2.71 | 1204.8 | +10.0 |
| 41 | 1202.2 | 3.80 | 1210.0 | +7.8 |
| 42 | 1231.4 | 0.89 | 1236.6 | +5.2 |
| 43 | 1233.2 | 1.95 | 1241.3 | +8.1 |
| 44 | 1269.5 | 1.92 | 1270.7 | +1.2 |
| 45 | 1328.5 | 2.35 | 1314.9 | -13.6 |
| 46 | 1338.6 | 0.50 | 1333.3 | -5.3 |
| 47 | 1361.8 | 12.36 | 1357.1 | -4.7 |
| 48 | 1386.9 | 0.22 | 1370.9 | -16.0 |
| 49 | 1442.5 | 0.25 | 1452.0 | +9.5 |
| 50 | 1466.5 | 4.28 | 1481.5 | +15.0 |
| 51 | 1481.9 | 5.32 | 1491.7 | +9.8 |
| 52 | 1500.5 | 11.59 | 1514.6 | +14.1 |
| 53 | 1518.3 | 8.94 | 1524.5 | +6.3 |
| 54 | 1518.8 | 13.30 | 1528.4 | +9.6 |
| 55 | 1527.3 | 4.39 | 1547.1 | +19.8 |
| 56 | 1539.2 | 11.86 | 1557.4 | +18.2 |
| 57 | 1632.4 | 3.04 | 1664.9 | +32.5 |
| 58 | 1638.8 | 0.69 | 1671.9 | +33.2 |
| 59 | 1665.8 | 1.90 | 1706.0 | +40.2 |
| 60 | 1672.5 | 13.25 | 1716.1 | +43.5 |
| 61 | 3033.2 | 19.44 | 3075.2 | +42.0 |
| 62 | 3039.3 | 38.15 | 3076.7 | +37.4 |
| 63 | 3059.6 | 13.61 | 3114.7 | +55.0 |
| 64 | 3096.1 | 23.33 | 3145.2 | +49.1 |
| 65 | 3122.9 | 16.11 | 3170.6 | +47.7 |
| 66 | 3172.5 | 8.25 | 3216.3 | +43.8 |
| 67 | 3174.6 | 13.06 | 3219.2 | +44.5 |
| 68 | 3176.3 | 9.86 | 3219.5 | +43.2 |
| 69 | 3183.2 | 1.41 | 3226.6 | +43.4 |
| 70 | 3190.0 | 34.42 | 3233.2 | +43.2 |
| 71 | 3193.7 | 33.45 | 3236.8 | +43.1 |
| 72 | 3206.4 | 33.19 | 3249.3 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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-hel1-10, 2026-09-21 05:20:06 → 2026-09-21 06:35:26, 4520 s, peak 5.36 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