naphthalene+OCH3+CF3 C12H9F3O
B_5d2ea757da · SMILES COc1cccc2cccc(C(F)(F)F)c12 · InChIKey CREVKNRUAVUGHT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1311 cm⁻¹ (7.6 µm), 434 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 | 36.4 | 0.22 | 54.0 | +17.7 |
| 2 | 69.3 | 4.24 | 103.8 | +34.5 |
| 3 | 107.8 | 0.16 | 125.3 | +17.5 |
| 4 | 152.7 | 0.98 | 169.0 | +16.3 |
| 5 | 165.5 | 1.82 | 171.1 | +5.6 |
| 6 | 196.6 | 0.00 | 206.0 | +9.4 |
| 7 | 205.1 | 0.11 | 210.4 | +5.4 |
| 8 | 242.6 | 0.13 | 253.3 | +10.7 |
| 9 | 295.1 | 0.02 | 300.2 | +5.1 |
| 10 | 310.8 | 3.45 | 316.9 | +6.1 |
| 11 | 340.1 | 0.60 | 347.6 | +7.4 |
| 12 | 341.8 | 0.12 | 348.6 | +6.8 |
| 13 | 391.1 | 1.38 | 395.9 | +4.8 |
| 14 | 481.8 | 0.16 | 493.8 | +12.1 |
| 15 | 488.7 | 3.53 | 494.1 | +5.4 |
| 16 | 496.2 | 0.65 | 500.1 | +3.9 |
| 17 | 499.9 | 0.99 | 509.9 | +10.0 |
| 18 | 544.2 | 1.01 | 548.6 | +4.3 |
| 19 | 561.1 | 1.56 | 570.2 | +9.1 |
| 20 | 584.5 | 0.15 | 590.3 | +5.8 |
| 21 | 636.3 | 3.02 | 644.7 | +8.4 |
| 22 | 639.0 | 18.62 | 649.9 | +11.0 |
| 23 | 671.0 | 0.01 | 683.4 | +12.3 |
| 24 | 719.8 | 5.29 | 727.2 | +7.4 |
| 25 | 764.9 | 29.43 | 778.0 | +13.1 |
| 26 | 775.8 | 0.19 | 788.5 | +12.8 |
| 27 | 794.6 | 6.35 | 799.4 | +4.8 |
| 28 | 805.9 | 0.49 | 811.7 | +5.9 |
| 29 | 832.3 | 58.25 | 851.5 | +19.2 |
| 30 | 871.7 | 0.85 | 893.6 | +21.9 |
| 31 | 939.8 | 1.26 | 952.7 | +12.9 |
| 32 | 941.9 | 29.54 | 962.0 | +20.2 |
| 33 | 964.2 | 0.11 | 995.7 | +31.5 |
| 34 | 987.6 | 1.90 | 1020.0 | +32.4 |
| 35 | 1026.3 | 25.45 | 1038.3 | +12.1 |
| 36 | 1095.1 | 74.08 | 1099.8 | +4.7 |
| 37 | 1128.5 | 6.06 | 1138.3 | +9.8 |
| 38 | 1146.3 | 24.88 | 1160.3 | +14.0 |
| 39 | 1174.2 | 74.96 | 1169.2 | -5.1 |
| 40 | 1183.6 | 4.43 | 1194.3 | +10.7 |
| 41 | 1190.8 | 75.96 | 1202.2 | +11.4 |
| 42 | 1200.2 | 238.38 | 1218.5 | +18.4 |
| 43 | 1211.6 | 36.11 | 1225.7 | +14.1 |
| 44 | 1227.8 | 34.93 | 1233.6 | +5.8 |
| 45 | 1232.8 | 7.99 | 1234.5 | +1.8 |
| 46 | 1254.0 | 3.70 | 1251.0 | -3.0 |
| 47 | 1311.2 | 433.73 | 1318.4 | +7.2 |
| 48 | 1321.5 | 32.89 | 1341.1 | +19.6 |
| 49 | 1390.8 | 2.73 | 1392.5 | +1.7 |
| 50 | 1399.7 | 67.71 | 1401.8 | +2.1 |
| 51 | 1421.5 | 61.04 | 1438.0 | +16.5 |
| 52 | 1478.5 | 17.69 | 1486.5 | +8.0 |
| 53 | 1497.0 | 24.00 | 1508.4 | +11.4 |
| 54 | 1518.2 | 51.85 | 1527.6 | +9.4 |
| 55 | 1521.0 | 6.08 | 1534.1 | +13.1 |
| 56 | 1533.3 | 22.68 | 1544.1 | +10.8 |
| 57 | 1570.6 | 57.44 | 1600.8 | +30.2 |
| 58 | 1638.4 | 43.31 | 1672.3 | +33.9 |
| 59 | 1661.5 | 15.52 | 1685.7 | +24.2 |
| 60 | 1675.8 | 9.12 | 1718.2 | +42.4 |
| 61 | 3027.4 | 58.50 | 3063.8 | +36.3 |
| 62 | 3088.7 | 39.23 | 3136.9 | +48.2 |
| 63 | 3164.5 | 16.96 | 3207.3 | +42.8 |
| 64 | 3185.5 | 3.31 | 3229.6 | +44.1 |
| 65 | 3189.5 | 1.59 | 3232.5 | +42.9 |
| 66 | 3205.7 | 21.26 | 3248.9 | +43.3 |
| 67 | 3209.1 | 31.01 | 3251.5 | +42.4 |
| 68 | 3235.5 | 9.73 | 3280.1 | +44.6 |
| 69 | 3253.0 | 1.76 | 3297.0 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-30 03:16:33 → 2026-09-30 04:44:23, 5270 s, peak 5.87 GB, deck 9e27bf8e9348
- 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